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CURRICULUM VITAE 2019

Personal profile:

Current Address: Permanent Address:

Department of Chemistry, 951, V. P. Koil Street,Indian Institute of Technology Bombay, Thanjavur-613009,Powai, Mumbai-400076, India. Tamilnadu, India.Phone: +91-(0)22-2576-7183Email address: [email protected] , gopalan.rajaraman@gmail.com---------------------------------------------------------------------------------------------------------------------Name: Gopalan Rajaraman Date of Birth:03-04-1979 Sex:Male Nationality:Indian.---------------------------------------------------------------------------------------------------------------------

Education:

Doctor of Philosophy (Ph.D) in Chemistry (2001-2004). Department of Chemistry, The University of Manchester, Manchester, U.K

Master of Science (M.Sc) in Chemistry (1999-2001) First class with distinction (76.1%) from Department of Chemistry, Bharathidasan University, Trichirappalli, India.

Bachelor of Science (B.Sc) in Chemistry (1996-1999) First class with Distinction (86.68%) from Rajah Serfoji Government College, Thanjavur, India.

Scientific Career : Main goal of our research group is to understand the structure, properties and reactivity of metal complexes/clusters possessing unpaired electrons (open-shell systems). The activity diverge essentially into two components (i) studies on molecular nano magnets (ii) modelling reactivity of metal mediated catalytic reactions (biomimic/enzymes). The research group comprising fourteen students including post-docs, PhD students and graduate students who are engaged primarily in these two aspects.

Scholarly interests:

Computational inorganic chemistry, magnetism and materials science, surface chemistry, spectroscopy, reaction modelling in inorganic and bioinorganic chemistry, enzyme modelling, QM/MM.

Publications:(See attached list)

Total of 208 publications (from 2003 to till date) in the leading academic journals, including. Nature Commun.(2),Chem. Sci. (6),Proc. Nat. Acad. Sci. (1), Angew. Chem. Int. Ed.(10), J. Am. Chem. Soc. (3), Chem. Commun. (14), Chem. Eur. J. (31), Adv. Mater. (1), Phys. Review. B. (1), Dalton Trans. (36), Inorg. Chem. (44), Eur. J. Inorg. Chem. (6), J. Comp. Chem. (1). Chem. Phys. Lett. (1), J. Phys. Org. Chem (1), Polyhedron (4), J. Mat. Chem (1), Chem. Cat. Chem. (1), J. Phys. Chem. C (1), Phys. Chem. Chem. Phys (5), Rsc Adv. (4).Theo. Chem. Acc.(1),ZAAC (1), Inorganics (1), Coord.Chem. Rev. (1), Theo. Chem. (1) , Nanoscale (1),Mater. Horiz. (1) ,Front Chem.(1) ,and supper lattices, microst. (1) ,J. Org. Chem (1), J.Indian Chem. Soc. (1), Chem. Asian J. (2), ACS Catal. (1), J. Chem. Sci. (1), Enrique Colacio inorg. Chem. Front (1) and Chem. Eur. J. (1), ISr. J. Chem.(1) and these are cited by ca. 5841 articles so far with an h-index of 43.

Prof. Gopalan Rajaraman

mailto:[email protected]

mailto:[email protected]

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Academic years:

3rd December - 2018 – till now: Professor,Department of Chemistry, IIT Bombay. September - 2014- November 2018: Associate professor, Department of Chemistry, IIT

Bombay. December 2009-Aug-2014: Assistant professor, Department of Chemistry, IIT-Bombay. 2007- 2009: Marie-Curie postdoctoral research: Prof. D. Gatteschi, Prof. R. Sessoli and

Prof. A. Caneschi, University of Florence, Florence, Italy. 2005-2007: Postdoctoral research: Prof. P. Comba, University of Heidelberg, Heidelberg,

Germany. 2001-2004: PhD, research project: Prof. R. E. P. Winpenny and Dr. E. J. L. McInness,

University of Manchester, Manchester, U.K.

Summary Research highlights

Main goal of our research group is to understand the structure, properties and reactivity of metal complexes/clusters possessing unpaired electrons (open-shell systems). The activity diverge essentially into two components (i) studies on molecular nano magnets (ii) reaction modelling for open shell transition metal mediated reactions. The research group comprising fourteen students including post-docs, PhD students and graduate students are engaged primarily in these two aspects. A list of projects which are completed/ongoing in our group is listed below

List of projects guided at IIT Bombay.

M.Sc projects completed

[1]. “DFT studies on magnetic exchange interactions in dinuclear {NiIIGdIII} and trinuclear {NiIIGdIIINiII} complexes” by N. Tibrewal, 2010.

[2]. “Mechanistic study of Iron promoted ortho-hydroxylation of aromatic compounds” A. Kaushik, 2011.

[3]. “Density functional theory studies on dinuclear {MnIIICuII} and tetranuclear {MnIII2CuII

2} single molecule magnets” by B. Das, 2011.

[4]. “Magnetic properties of {Mn2Gd} and {Mn2Gd2} butterfly complexes – A computational study”. P. Remya, 2011 (IRCC-Internship from Amrita Vishwa Vidyapeetham).

[5]. “Mechanistic insights on the oxygen transfer reactions of manganese(III/IV)-oxo complexes: A DFT exploration” by A. Raju , 2012

[6]. Computational studies on Enodhedral Fullrenes Gd@C82 and Gd@C79N as Magnetic memories” by N. Yadav, 2012

[7]. “Mechanistic studies on the demethylation of DNA by iron-2-oxoglutarate-dependent oxygenase protein” by A. Neema, 2012

[8]. “Computational Approach to New Generation Molecular Nano Magnets” by Aparna G. Nair, (IRCC-Internship from Amrita Vishwa Vidyapeetham). 2012

[9]. “Double exchange in mixed valance complexes” by Soumen Ghosh, 2013


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[10]. “Mechanism of catalytic reaction by dinuclear Chromium pincer complex” Sayan Ghosh, 2013

[11]. “ Probing the exchange coupling in {Cu-Re} Pairs” by V. Archana ((IRCC-Internship from Amrita Vishwa Vidyapeetham). 2013

[12]. “DFT studies on mechanism of Fe-nitrene mediated C-H activation reactions” by Prashi Badkur, 2014.

[13]. “Mechanistic studies of methane activation by dinuclear highvalent iron-oxo complexes” Asmita Singha, 2014.

[14]. “DFT studies on mechanism of Fe(IV)-Oxo mediated catalytic transformations” by Pooja Agarwal, Completed 2015.

[15]. “Mechanism of Magnetic coupling in Anisotropyic {LnCu} complexes”by Faizan Ahamad, Completed 2015.

[16]. “Computational studies on nanomagnets” by Rahul Sehgal,Completed 2015[17]. “Exploring Single molecule toroics in lanthanide clusters” by Mehak priya, Completed

2016.[18]. “Calculation of ZFS of transition metal clusters” by Movva Parishudda Babu,

Completed 2016. [19]. "Computational studies on lanthanide SIMs" by Shwetali SinkarCompleted by 2017[20]. "Computational exploration of reaction mechanism of metal mediated catalytic

reactions" by Soumak ghoshCompleted by 2017[21]. “Mechanistic study of C-H bond amination by Iron(III) iminyl complex: A DFT

Investigation” by Sanket Nayak Completed by 2017.[22]. “Single Ion Magnets Using Lanthanides and Transition Metals” by Radhika Gupta.

Completed by 2018.[23]. “Control of Magnetic Anisotropy through an External Electric Field”by Sahil Dhingra.

Completed by 2018.[24]. “Mechanistic study of C-H bond activation by Iron(II)-Nitroxido complexes: A DFT

investigation” byPrateeti Hazarika.[25]. “Nucleophilic deformylation reaction by copper superoxide complex: A computational

investigation”by Md Ashraful Islam[26]. “Theoretical Studies on the Electronic Structure, Bonding and Reactivity of MnIV-

Hydroperoxo Complexes.” by Shivani Choudhary.[27]. “Understaing the Nucleophilic reactivity of Dinuclear ( CuNiO2 ) complex.” by Gurjot

Singh.[28]. “Understanding the magnetic properties of Mn6Cr cluster in HOPG surface.”byRajdeep

Paul.[29]. “ Probing the Mechanism of formation of Fe(V)=O species.”by Shruti Moorthy.[30]. “Effect of oriented external electric field on the reactivity of high valent Metal Oxo

Species.” by Sourav Mondal.[31]. “Photoredox Catalysis by Luminescent Ce(III) complexes.” by Shivam Sawant.[32]. “Process Automation in study of Spin Vibronic Coupling in Molecular Magnets.” by

Anindya Bakshi.[33]. “ Ab initio and DFT Investigation of 4d-Single Ion Magnets.” By Kunal Meshram.

Ph.D. Completed


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[1]. “Computational approach to {3d-4f} Molecular Nano Magnets” by S. K Singh since July 2009.

[2]. “Mechanistic aspects of non-heme iron catalysed reactions” by A. Ansari since January 2010.

[3].“Studies on {3d-4f} complexes” by T. Rajeshkumar, Since January, 2012.[4]. “Density functional studies on Lanthanide-radical interactions” by T. Gupta since July

2010.[5]. “New generation molecular magnets: Experiments and theory” by K R. Vignesh

January, 2012.Under IITB-Monash program jointly with Prof. K. S. Murray of Monash University.

[6]. “Development of Hybrid Inorganic-Organic thin films using Atomic and Molecular Layer Deposition” by D. Chowdhury. Jointly withProf. S. Sarkar, IIT-Bombay.

[7]. “Studies on transition metal-radical interactions”by S. Tiwary, sinceJanuary, 2012.[8].“Manganese mediated catalytic reactions” by B. Pandey, since January, 2012.[9].“Molecular magents based on metallofullerenes” by M. K Singh since Jan, 2013.

Ph.D. projects ongoing

[1]. “Diiron-oxo intermediates in catalytic C-H activation” by M. Ansari, since July, 2013 (Integrated MSc-PhD)

[2]. “Modelling atomistic structure of Molecular Magnets on Au(111) surface” by Rizwan Nabi, since July 2014.

[3]. "Modelling Magnetic Anisotropy using Ab initio calculations" by Arup Sarkar,since July 2015.

[4]. "Modelling Metal mediate catalytic reactions using computational approach" by Ravi Kumar, since July 2015.

[5]. “Modelling of metal meditaed enzymatic reactions” by Asmita Sen, since July 2016.[6]. “Understanding the lanthanide based molecular magnets by EPR and Computational

Methods” by Abinash Swain since July 2016.[7]. “Modelling of Actinide based molecular magnets” by Sourav Dey since July 2016.[8]. “Modelling magnetic properties of Metal Organic Frameworks in their gas

adsorption/storage applications” by Reshma Jose.[9]. “ Modeling of oxidation of water using high valent oxo iron species.” By Sunita

Sharmasince July 2018.[10]. “Modelling Spintronics Devices” By Rupesh Tiwarisince July 2018.[11]. “Modelling photomagnetism using DFT and ab-initio Methods.” By Tanu Sharma since

July 2018.[12]. “Synthesis and computational studies of 3d-4f assembly of the complex.” By Deepanshu

Chauhan since July 2019.[13]. “Theoretical Studies on manganese oxo high valent catalytic mediated reactions.” By

Nettem Chandra Sekhar since January 2020.[14]. “Modelling reactions using DFT and ab-initio methods”. By Purva since January 2020.

Postdoctoral fellows Completed:

[1]. “Computational approach to metal mediated catalytic reactions by high valant iron/manganese oxo complexes ” by Dr. M. Jaccob, Institute postdoctoral fellow since April, 2010 till April, 2011 (Currently faculty at Loyola college, Chennai)


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[2]. “Computational studies on AurF enzymes and related magnetic interactions” by Dr. Prabha Jayapal, research associate since July, 2010. (DST-Fast track fellow).

[3]. “Computational studies on Methane monooxygenase enzyme” by Dr. Nidhi Vyas, DST fast-track fellow since May, 2012.

[4].“Modelling lanthanide based molecular magnets” Dr. Velmurugan, Institute postdoctoral fellow.

Teaching:

CH-578 Topics in Inorganic Chemistry - A new course on advances in Molecular Magnetism has been developed and taught for postgraduate and PhD students. (In Jan- 2010, Jan-2011, Jan-2012 and Jan-2013)

CH-827 Group theory and Molecular orbital theory of Inorganic complexes taught for PhD students (In July 2010, July 2011, July 2012 and July 2013).

CH-437 Transition metal Chemistry (Jan 2014, Jan 2015) CH-105 - First year undergraduate students, general Chemistry (July- 2014, July-2015,

July-2016; July-2016 IIT-Goa) CH-002 – Inorganic Chemistry (July – 2016) CH-224 – Advance Co-ordination Chemistry (July – 2016) CH-224 – Advance Co-ordination Chemistry (January – 2019)

Other courses taught: CH-117L - Chemistry lab for undergraduate students (IIT-B & IIT-Goa) CH-103T – Tutorial for undergraduate Chemistry course CH-103 CH-105T - Tutorial for undergraduate Chemistry course CH-105 CH-831L- Advance Laboratory Techniques course (July 2015, July 2016) CH-105T- Tutorial for undergraduate Chemistry course. CH-117L- Chemistry lab for undergraduate students. (January 2020).

Research stay:

Dr. J. McGrady, Department of Chemistry, University of York, York, U.K. (Jan 2003).

Prof. S. Alvarez/E. Ruiz, Department of Chemistry, The University of Barcelona, Barcelona, Spain. (March 2003 -April 2003) Funded by European commission “Improving Human Potential” fellowship.

Université Pierre et Marie Curie (UPMC), Paris, France (June 2016), for one month as a Visiting Professor.

Humboldt re-visit University of Heidelberg, Germany, May-July, 2018.

Collaborators:

Dr. E. K. Brechin, School of Chemistry, University of Edinburgh, Edinburgh, UK. Prof. K. Muray, Department of Chemistry, Monash University, Australia. Prof. M. Murrie, University of Glasgow, UK. Prof. E. Colacio, University of Granada, Spain. Prof. V. Chandrasekhar, IIT-Kanpur, India.


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Profs. S. Maheswaran/R. Murugavel, IIT Bombay.

Invited Talks:

In the department of chemistry, The University of Barcelona, Barcelona, Spain. (8 April 2003).

In the EURESCO conference on New Theoretical and Spectroscopical Approaches to Inorganic Chemistry problems, San Feliu, Spain, 8th September, 2004. (Flash presentation)

In the department of chemistry, Bharathidasan University, Trichy, India. (3rd December 2004)

In the department of chemistry, Rajah Serfoji Government College, Thanjavur, India. (January, 2005)

In the department of chemistry, University of Heidelberg, Germany. (14th July 2006, seminar SFB 623)

In the department of chemistry, Bharathidasan University, Trichy, India. (8th June 2007) In the department of chemistry, Indian Institute of Technology Madras, Chennai, India. (9 th

July 2007) In the Theoretical chemistry symposium, Bangalore, 2009 In New Horizons in Chemistry, IIT-Bombay October, 2011 In Asian Coordination Chemistry Conference, New Delhi, October, 2011. In IEEE – International Conference on Advances in Engineering, Science and

Management (IEEE-ICAESM, 2012), Nagapatinam, March, 2012. Young Investigator award lecture, IIT-Bombay, 10th August, 2012. New direction in chemical sciences, New Delhi, December 7-9, 2012. Theoretical chemistry symposium, IIT-Guwhati, December, 2012. Department of Chemistry, University of Melbourne, Australia, 14th January, 2013. Nanoscience and Nanometerials, JNU, Delhi, March, 2013. Modelling Chemical and Biological (Re)activity, 26th Feb – 1st March, 2013. INSA, 25th April, 2013 LAVASA, February 14-15, 2013 Symposium on MODERN TRENDS IN INORGANIC CHEMISTRY - XV December 13-16,

2013, IIT-Roorkee School of Chemistry, Bharathidasan University, Jan 21, 2013. AsCA’13, Hong Kong, 7-10 December 2013. Indo-French Symposium on Functional Metal-Organics: Applications in Materials and

Catalysis, NISER, Bhubaneswar, February 24-26, 2014 Department of Chemistry, Monash University, Australia, 17, June 2014. The 41st International Conference on Coordination Chemistry (ICCC41), Singapore, 21 -

25 July 2014. Indian Institute of Technology, Mumbai, 5th August 2014 Indo-German Conference on “Bioinspired Chemistry (IGCBIC-2014)” Banglore, India,

September 10-12, 2014


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7th Asian Biological Inorganic Chemistry Conference (AsBIC7), Crown Plaza, Gold Coast, Australia, 30th November - 5th December 2014.

Centre of Theoretical Studies, IITkharagpur, 22nd January 2015, Nano India 2015, Thanjavur, January 29-30, 2015 MCBR4, University of Heidelberg, Germany,17 February - 22 February, 2015. Chemical Frontiers, Goa, 2015 Workshop on Electronic Structure of Coordination Complexes (WESCC), 16 th to 18 th

May, 2016. 8th Asian Biological Inorganic Chemistry Conference held in Auckland, New Zealand,

December 4-9, 2016. “Theoretical Chemistry Symposium 2016 (TCS-2016)”,Hyderabad, India, 14th–17th

December 2016. Invited to Osaka University Japan for a period of 10 days under (Nov-24 to Dec. 3, 2016)

Sakura Science Program (SSP) where talk onwere delivered in SSP Seminar. International Conference on Material Sciences (SCICON' 16), Dec 19 -21, 2016, Amrita

University, Coimbatore. 5th Symposium on Advanced Biological Inorganic Chemistry (SABIC 2017), 7th-11th,

January 2017, The Stadel, Vivekananda Yuba Bharati Krirangan, Salt Lake, Kolkata, West Bengal.

Recent Advances in Many-Electron Theory (RAMET)-2017, Goa, Feb 9-12, 2017.

5th –Modeling of Chemical and Biological (Re)Activity, Feb 18th – 21st, 2017, Chennai, India

UGC Sponsored International Seminar on 22nd February 2017, Department of Chemistry, Loyola College, Chennai.

Aarhus University, Denmark, 23 June 2017 - 01 July, 2017. World Association of Theoretical and Computational Chemists (WATOC 2017), 27 August

- 1 September 2017 in Munich, Germany. University of Hyderabad, 26 July 2017 University of Mumbai, 11th November 2017. CCBM, 29-30th, Nov.2017 IIIT, Hyderabad. National Institute of Technology Calicut, CalicutKerala, 6th December, 2017. The Eighth Asia Pacific Conference on Theoretical and Computational

Chemistry(APCTCC8),Indian Institute of Technology Bombay, Mumbai during December 15-17, 2017.

DST-SERB sponsored workshop on“Challenges and Advances in Computational Chemistry CACCh-2018”Department of Chemistry, Sathyabama University, Chennai,08-January to 12-January 2018

FIC-II 8th-9th , March 2018, Department of Chemistry, IACS, Kolkata. IISER-Mohali Indo-German Meeting on Heidelberg India Joint Graduate Programme in

Functional Quantum Materials (HIFQM) coorganised by IISER Mohali and Heidelberg Centre South Asia (HCSA) from 27th-28th March, 2018.

Max-Planck Institut für Kohlenforschung, Mulheim, Germany. 11th May, 2018. HITS, Heidelberg, Germany. 5th June, 2018.


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Theoretical Studies on Magnetic Systems: Method Development and Applications, ICQC Satellite meeting, Toulouse, 13-16th June, 2018.

Humboldt University of Berlin, Germany, 25th June, 2018. KIT, Karlsruhe, Germany, 6th July, 2018. Lieseberg-Kolloquium, University of Heidelberg, Germany. 16th July, 2018. ICMM, 2018, Rio De Janerio, Brazil, 1-5th September, 2018. 1 st International Symposium on Main-group Molecules to Materials (MMM) 28th - 31st

October 2018. IISc, Banagalore. Indo-French conference in Molecular Magnetism Bangalore, 26th to 30th November 2018. Recent Trends in Bioinorganic Chemistry, Chennai, India, 18th Febuary 2019. International Conference on Advanced Chemical and Structural Biology, Tamilnadu, India

19th to 21th Feb 2019. DJ Symposium, IIT Bombay, India 25th to 28th febuary 2019. Advanced Simulation Methods: DFT, MD and Beyond, IIT Delhi March 6th-9th, 2019. MTMM, IISER Bhopal, November 27th -30th, 2019.

Awards and Distinction: Alexander Von Humboldt research fellowship for the year of 2005-2007. Marie-Curie Incoming International fellowship for the year of 2007-2009. Young Investigator award, IIT-Bombay, 2012. INSA medal for Young scientist, Indian national science academy, 2013. Young Associate, Indian Academy of Science, Bangalore, 2013 Young Scientist Medal by CRSI, India, 2014. AVRA Young Scientist Award 2015," Indian Institute of Chemical Technology [IICT]

(AVRA foundation), CSIR-IICT Auditorium, Hyderabad-500607, INDIA, 1st April Research publication Award of the year 2017, "Indian Institute of Technology Bombay. Dr. A.P.J. ABDUL KALAM HPC AWARDS – 2019. DST Swarnajayanti Fellowship in Chemical Science - 2019.

Referee of Ph.D. Thesis, Research Papers etc.

Refereeing in ACS, Rsc, Elsevier and Wiley journals.

Refereeing for research proposals for DST, BRNS India and International proposals.

Symposium and Conferences Organized

[1]. “Symposium on Theoretical and Computational Chemistry - Frontiers and Challenges (STCC-FC)”June 14-15, 2013, School of Chemistry, Bharathidasan University, Tiruchirappalli-24 Tamil Nadu, India. Role: Convener (Academic)

[2]. “Workshop on Electronic Structure of Coordination Complexes” 16-18th May 2016,Department of Chemistry, Indian Institute of Technology BombayPowai, Mumbai, Maharashtra, India. Role:Co-convener


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[3]. “Modern Trends in Molecular Magnets (MTMM)” 19-21st May 2016, Department of Chemistry, Indian Institute of Technology BombayPowai, Mumbai, Maharashtra, India.Role: Convener

[4].“In-housesymposium”4thMarch, 2017,VMCC Auditorium, Department of Chemistry, Indian Institute of Technology Bombay Powai, Mumbai, Maharashtra, India

[5].Meeting cum workshop on “New Trends in Molecular Magnetic Materials” during November 22th to 27th 2017 in Goa, as a part of Indo-Danish program. Organizing Committee

[6].The Eighth Asia Pacific Conference on Theoretical and Computational Chemistry(APCTCC8), Indian Institute of Technology Bombay, Mumbai during December 15-17, 2017.Local Organizing Committee

[7]. “New Frontiers in Chemical Sciences” during December 13th to December 14th2018 in Department of Chemistry, Indian Institute of Technology BombayPowai, Mumbai, Maharashtra, India. Role: Convener

List of Publications:

Gopalan Rajaraman (h-index = 44; citations = 5446 ( Scopus))

Scopus Author ID: 6602194731;ORCID ID: 0000-0001-6133-3026

208 “Pentagonal Bipyramidal Ln (III) Complexes Containing an Axial Phosphine Oxide

Ligand: Field-induced Single-ion Magnetism Behavior of the Dy (III) Analogues.”

Pankaj Kalita, Naushad Ahmed, Arun Kumar Bar, Sourav Dey, Anukul Jana,

Gopalan Rajaraman*, Jean-Pascal Sutter, Vadapalli Chandrasekhar

Inorg. Chem., 2020, doi.org/10.1021/acs.inorgchem.0c00751

207 “Mechanistic Insights on the Formation of high‐valent MnIII/IV=O Species Using

Oxygen as Oxidant: A Theoretical Perspective”

Asmita Sen, Nidhi Vyas, Bhawana Pandey, Madhavan Jaccob, Gopalan Rajaraman*

Isr. J. Chem., 2020, doi.org/10.1002/ijch.201900142.

206 “Influence of ligand field on magnetic anisotropy in a family of pentacoordinate Co

II complexes”

Joydev Acharya, Arup Sarkar, Pawan Kumar, Vierandra Kumar, Jessica Flores

Gonzalez, Olivier Cador, Fabrice Pointillart, Gopalan Rajaraman, Vadapalli

Chandrasekha

Dalton Trans. , 2020, 49, 15, 4785-4796

205 “A Design Criteria to Achieve Giant Ising‐Type Anisotropy in CoII‐Encapsulated

Metallofullerenes”


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Mukesh Kumar Singh, Pratima Shukla, Munmun Khatua, Gopalan Rajaraman*

Chem. Eur. J., 2020, 26, 464 – 477

204 “Spin state and reactivity of iron (IV) oxido complexes with tetradentate bispidine

ligands”

Peter Comba, Dieter Faltermeier, Saskia Krieg, Bodo Martin, Gopalan

Rajaraman* Dalton Trans., 2020 DOI: 10.1039/c9dt04578c

203 “The effect of the electronic structure and flexibility of the counteranions on

magnetization relaxation in [Dy(L)2(H2O)5]3+ (L = phosphine oxide derivative)

pentagonal bipyramidal SIMs”

Ismael F Díaz-Ortega, Juan Manuel Herrera, Sourav Dey, Hiroyuki Nojiri, Gopalan

Rajaraman*, Enrique Colacio*

Inorg. Chem. Front., 2020,7,689–699

202 “There is nothing wrong with being soft: using sulfur ligands to increase axiality in

a Dy (III) single-ion magnet”

Angelos Canaj, Sourav Dey, Oscar Céspedes, Claire Wilson, Gopalan

Rajaraman*, Mark Murrie

Chem.Commun., 2020,56, 1533--1536

201 “Role of Ab Initio Calculations in the Design and Development of Organometallic

Lanthanide‐Based Single‐Molecule Magnets”

Abinash Swain, Arup Sarkar, Gopalan Rajaraman*

Chem.AsianJ., 2019,14,4056 –4073

200 “In silico design of pseudo D5h actinide based molecular magnets: role of covalency

in magnetic anisotropy”

Sourav Dey, Gopalan Rajaraman*

J. Chem. Sci. (2019) 131:124

199 “An [FeIII34] Molecular Metal Oxide”

Alice E Dearle, Daniel J Cutler, Hector WL Fraser, Sergio Sanz, Edward Lee,

Sourav Dey, Ismael F Diaz‐Ortega, Gary S Nichol, Hiroyuki Nojiri, Marco

Evangelisti, Gopalan Rajaraman*, Jürgen Schnack, Leroy Cronin, Euan K Brechin

Angew.Chem., 2019, 131, 17059–17062

198 “Unprecedented Copper(II) Complex with a Topoquinone-like Moiety as a

Structural and Functional Mimic for Copper Amine Oxidase: Role of Copper(II) in

the Genesis and Amine Oxidase Activity”


https://doi.org/10.1039/1477-9234/2003

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Ritambhara Jangir, Mursaleem Ansari, Dhananjayan Kaleeswaran, Gopalan

Rajaraman*,Mallayan Palaniandavar,*,† and Ramaswamy Murugavel*

ACS Catal. 2019, 9, 12, 10940-10950

197 “Magnetic Properties of a Family of [MnIII4LnIII

4] Wheel Complexes: An

Experimental and Theoretical Study”

Gavin A Craig, Gunasekaran Velmurugan, Claire Wilson, Rafael Valiente, Gopalan

Rajaraman, Mark Murrie

Inorg. Chem. 2019, 58, 20, 13815-13825

196 “Insight into D6h Symmetry: Targeting Strong Axiality in Stable Dysprosium(III)

Hexagonal Bipyramidal Single‐Ion Magnets”

Angelos B Canaj, Sourav Dey, Emma Regincós Martí, Claire Wilson, Gopalan

Rajaraman*, Mark Murrie

Angew. Chem. 2019, 131, 14284 –14289

195 “{MnIII2LnIII2}(Ln= Gd, La or Y) butterfly complexes: Ferromagnetic exchange

observed between bis-μ-alkoxo bridged manganese (III) ions”

Kuduva R Vignesh, Robert BC Martin, Gary Miller, Gopalan Rajaraman*, Keith S

Murray, Stuart K Langley

Polyhedron 2019, 170 ,508–514

194 “Magnetic Anisotropy in CoIIX4 (X=O, S, Se) Single‐Ion Magnets: Role of Structural

Distortions versus Heavy Atom Effect”

Arup Sarkar, Subrata Tewary, Shwetali Sinkar, Gopalan Rajaraman*

Chem. Asian J. 2019, 14, 4696 – 4704

193 “Theoretical Studies on Hexanuclear [M3(μ3-O/OH)]2 (M = Fe(III), Mn(III), and

Ni(II)) Clusters: Magnetic Exchange, Magnetic Anisotropy, and Magneto-Structural

Correlations “

Thayalan Rajeshkumar, Reshma Jose, Premaja R Remya, Gopalan Rajaraman*

Inorg. Chem. 2019, 58, 18, 11927-11940

192 “Comparative oxidative ability of iron (III)-iodosylarene vs. high-valent iron (IV/V)-

oxo species: Is lower oxidation state a key to enhance selectivity in organic

transformations?”

Ravi Kumar, Bhawana Pandey, Gopalan Rajaraman

J.Indian Chem. Soc., 96, July 2019

191 ‘Influence of a Counteranion on the Zero-Field Splitting of Tetrahedral Cobalt (II)


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Thiourea Complexes”

Shalini Tripathi, Shefali Vaidya, Kamal Uddin Ansari, Naushad Ahmed, Eric

Riviere, Lena Spillecke, Changhyun Koo, Rüdiger Klingeler, Talal Mallah, Gopalan

Rajaraman*, Maheswaran Shanmugam

Inorg. Chem., 2019, 58, 14, 9085-9100

190 “Influence of N-Substitution on the Formation and Oxidation of NHC–CAAC-

Derived Triazaalkenes”

Debdeep Mandal, Ramapada Dolai, Ravi Kumar, Simon Suhr, Nicolas Chrysochos,

Pankaj Kalita, Ramakirushnan Suriya Narayanan, Gopalan Rajaraman*, Carola

Schulzke, Biprajit Sarkar, Vadapalli Chandrasekhar, Anukul Jana

J. Org. Chem., 2019, 84, 14, 8899-8909

189 “Slow magnetic relaxation in axial lanthanide single molecule magnets”

Angelos Canaj, Mukesh Singh, Claire Wilson, Gopalan Rajaraman*, Mark Murrie

188 “High-Pressure Crystallographic and Magnetic Studies of Pseudo-D5h Symmetric

Dy(III) and Ho(III) Single-Molecule Magnets”

Marie S Norre, Chen Gao, Sourav Dey, Sandeep K Gupta, Aditya Borah,

Ramaswamy Murugavel, Gopalan Rajaraman*, Jacob Overgaard

Inorg. Chem., 2020, 59, 1, 717-729

187 “Slow Magnetic Relaxation in Dinuclear CoY Complexes”

Joydev Acharya , Abinash Swain , Amit Chakraborty , Vierandra Kumar ,Pawan

Kumar , Jessica Flores Gonzalez 4,Olivier Cador , Fabrice Pointillart , Gopalan

Rajaraman* ,Vadapalli Chandrasekhar

Inorg. Chem., 2019, 58, 16, 10725-10735

186 “New examples of triangular terbium(III) and holmium(III) and hexagonal

dysprosium(III) single molecule toroics

Stuart K. Langley , Kuduva R. Vignesh , Tulika Gupta , Christopher J.

Gartshore , Gopalan Rajaraman* , Craig M. Forsyth and Keith S. Murray

Dalton Trans., 2019, 48, 15657-15667

185 “A single-ion single-electron cerrous magnet”

Sandeep K. Gupta, Swaminathan Shanmugan, Thayalan Rajeshkumar , Aditya

Borah , Marko Damjanović , Michael Schulze, Wolfgang Wernsdorfer, Gopalan

Rajaraman* and Ramaswamy Murugavel


https://doi.org/10.1039/1477-9234/2003

13


Dalton Trans., 2019, 48, 15928-15935

184 “Microwave assisted synthesis of heterometallic 3d–4f M4Ln complexes”

L. Rosado Piquer, S. Dey, L. Castilla-Amorós , S. J. Teat , J. Cirera , Gopalan

Rajaraman* and E. C. Sañudo

Dalton Trans., 2019, 48, 12440-12450

183 “Investigation of the magnetic anisotropy in a series of trigonal bipyramidal Mn(II)

complexes”

Moya A. Hay , Arup Sarkar , Katie E. R. Marriott , Claire Wilson, Gopalan

Rajaraman* and Mark Murrie

Dalton Trans., 2019, 48, 15480-15486

182 “Deciphering the origin of variation in the spin ground state and oxidation state of a

{Mn19} cluster on a Au(111) surface: is the Au(111) surface innocent?”

Rizwan Nabi and Gopalan Rajaraman*

Chem. Commun., 2019, 55, 8238-8241

181. “Phosphonate-assisted tetranuclear lanthanide assemblies: observation of the

toroidic ground state in the TbIII analogue”

Sourav Biswas, Pawan Kumar, Abinash Swain, Tulika Gupta, Pankaj Kalita, Subrata

Kundu, Gopalan Rajaraman*, Vadapalli Chandrasekhar*

Dalton Trans., 2019, 48, 6421-6434

180. “Mechanism of magnetisation relaxation in {MIII2DyIII2} (M = Cr, Mn, Fe, Al)

“Butterfly” complexes: how important are the transition metal ions here?”

Yan Peng, Mukesh Kumar Singh, Valeriu Mereacre, Christopher E Anson, Gopalan

Rajaraman*, Annie K Powell*

Chem. Sci., 2019, 10, 5528–5538

179 “Boosting axiality in stable high-coordinate Dy(III) single-molecule magnets”

Angelos B. Canaj , Mukesh Kumar Singh , Emma Regincós Marti , Marko

Damjanović, Claire Wilson , Oscar Céspedes , Wolfgang Wernsdorfer , Gopalan

Rajaraman* and Mark Murrie*

Chem. Commun., 2019, 55, 5950-5953.

178 “How Important Is the Coordinating Atom In Controlling Magnetic Anisotropy in

Uranium (III) Single-Ion Magnets? A Theoretical Perspective”

Gopalan Rajaraman, Sourav Dey, GUNASEKARAN VELMURUGAN

Dalton Trans., 2019, 48, 8976–8988.


https://doi.org/10.1039/1477-9234/2003

https://doi.org/10.1039/1477-9234/2003

https://doi.org/10.1039/1477-9234/2003

14


177 “In-depth investigation of large axial magnetic anisotropy in monometallic 3d

complexes using frequency domain magnetic resonance and ab initio methods: a

study of trigonal bipyramidal Co(II)”

Mark Murrie , Moya Hay , Arup Sarkar , Gavin A Craig , Lakshmi Bhaskaran ,

Joscha Nehrkorn , Mykhaylo Ozerov , Katie Marriott , Claire Wilson , Gopalan

Rajaraman and Stephen Hill

Chem. Sci., 2019, 10, 6354–6361

176 “Theoretical Studies on Hexanuclear [M3(μ3-O/OH)]2 (M = Fe(III),Mn(III), and

Ni(II)) Clusters: Magnetic Exchange, MagneticAnisotropy, and Magneto-Structural

Correlations”

Mukesh Kumar Singh, Gopalan Rajaraman*

Inorg. Chem.,2019,58 (5), 3175–3188

175 “Oblate vs. Prolate Electron Density of Lanthanide Ions: A Design Criterion for

Engineering Toroidal Moments? A Case Study on {LnIII6}(Ln= Tb, Dy, Ho and Er)

Wheels”

Stuart Langley*, Kuduva Vignesh, Boujemaa Moubaraki, Gopalan Rajaraman*

and Keith Murray*.

Chem. Eur. J.2019, 25,1–11.

174 “Donor-Acceptor-Stabilized Germanium Analogues of Acid Chloride, Ester, and

Acyl Pyrrole Compounds: Synthesis and Reactivity”

Mahendra Kumar Sharma , Soumen Sinhababu , Pritam Mahawar , Goutam

Mukherjee , Bhawana Pandey , Gopalan Rajaraman and Nagendran Selvarajan*

Chem. Sci. 2019, 10, 4402–4411

173 “Lanthanide complexes as molecular dopants for realizing air-stable n-type

graphene logic inverters with symmetric transconductance”

Ashwini Gajarushi, Mohd Wasim, Rizwan Nabi, Kancharlapalli Srinivasu,

Ramgopal Rao, Gopalan Rajaraman*, Chandramouli Subramaniam*, Maheswaran

Shanmugam*

Mater. Horiz., 2019, 6, 743-750.

172 “Expanding the limits of catalysts with low-valent main-group elements for the

hydroboration of aldehydes and ketones using [L† Sn (ii)][OTf](L†=

aminotroponate; OTf= triflate)”

Mahendra Kumar Sharma, Mursaleem Ansari, Pritam Mahawar, Gopalan


15


Rajaraman*, Selvarajan Nagendran*

Dalton Trans., 2019, 48, 664-672.

171 “A Chiral Bipyrimidine-Bridged Dy2 SMM: A Comparative Experimental and

Theoretical Study of the Correlation Between the Distortion of the DyO6N2

Coordination Sphere and the Anisotropy Barrier”

Ismael F Díaz-Ortega, Juan Manuel Herrera, Álvaro Reyes Carmona, Jose Ramon

Galan-Mascaros, Sourav Dey, Hiroyuki Nojiri, Gopalan Rajaraman*, Enrique

Colacio*

Front Chem. 2018, 6, 537. DOI: 10.3389/fchem.2018.00537

171

“Nucleophilic versus Electrophilic Reactivity of Bioinspired Superoxido Nickel (II)

Complexes”

Chakadola Panda, Anirban Chandra, Teresa Corona, Erik Andris, Bhawana Pandey,

Somenath Garai, Nils Lindenmaier, Silvio Kuenstner, Erik R Farquhar, Jana

Roithova, Gopalan Rajaraman*, Matthias Driess*, Kallol Ray*

Angew. Chem. Int. Ed. 2018, 130(45), 15099-15103.

170 “Trapping of a Pseudotetrahedral CoIIO4 Core in Mixed-Valence Mixed-Geometry

[Co5] Coordination Aggregates: Synthetic Marvel, Structures, and Magnetism”

Krishna Chattopadhyay,María JoséHeras Ojea, Arup Sarkar, Mark Murrie,*,

Gopalan Rajaraman,*and Debashis Ray*

Inorg. Chem. 2018, 57, 13176−13187.

169 “Selective C-H Halogenation over Hydroxylation by Non-heme Iron(IV)-oxo”

Sujoy Rana, Jyoti Prasad Biswas, Asmita Sen, Martin Clémancey, Genevieve

Blondin, Jean-Marc Latour, Gopalan Rajaraman*, Debabrata Maiti*

Chem. Sci., 2018, 9(40), 7843-7858.

168 “Experimental and theoretical exploration of magnetic exchange interactions and

single molecule magnetic behaviour of bis(η1:η2:µ2-carboxylate) GdIII2/DyIII2

systems”

Sagar Ghosh, Shuvankar Mandal, Mukesh Kumar Singh, Shuvankar Mandal,

Rajaraman Gopalan*, Sasankasekhar Mohanta

Dalton Trans. 2018, 47(33),11455-11469.

167 “Chemical and in silico tuning of the magnetisation reversal barrier in pentagonal

bipyramidal Dy(III) single-ion magnets”


16


Angelos B. Canaj , Mukesh Kumar Singh, Claire Wilson,GopalanRajaraman*, Mark MurrieChem. Commun., 2018, 54(59) ,8273-8276.

166 “Mononuclear Dysprosium(III) Complexes with Triphenylphosphine Oxide Ligands:

Controlling the Coordination Environment and Magnetic Anisotropy”

Stuart K. Langley*, Kuduva R. Vignesh, Kerey Holton, Sophie Benjamin, Gary B.

Hix, Wasinee Phonsri, Boujemaa Moubaraki, Keith S. Murray* and Gopalan

Rajaraman*

Inorganics, 2018, 6, 61,DOI: 10.3390/inorganics6020061.

165 “Heterometallic 3d–4f single molecule magnets containing diamagnetic metal ions”

Amit Chakraborty, Joydeb Goura, Pankaj Kalita, Abinash Swain, Gopalan

Rajaraman and Vadapalli Chandrasekhar*

Dalton Trans., 2018, 47, 8841–8864.

164 “Magnetic Anisotropy, Magneto‐Structural Correlations and Mechanism of

Magnetic Relaxation in {DyIIIN8} complexes: A Theoretical Perspective”

Tulika Gupta and Gopalan Rajaraman*

Eur. J. Inorg. Chem.2018, 2018, 3402–3412.

162 “Rationalizing the Sign and Magnitude of the Magnetic Coupling and Anisotropy in

Dinuclear Manganese(III) complexes”

Kuduva R. Vignesh, Stuart K. Langley,* Christopher J. Gartshore, Ivana

Borilović, Craig M. Forsyth, Gopalan Rajaraman* and Keith S. Murray*

Dalton Trans., 2018, 47, 11820–11833.

161 “A simple methodology for constructing ferromagnetically coupled Cr(III)

compounds”

Hector W. L. Fraser, Lucy Smythe, Sourav Dey, Gary S. Nichol, Stergios

Piligkos, Gopalan Rajaraman* and Euan K. Brechin*

Dalton Trans., 2018, 47, 8100-8109.

160 “Deciphering the Origin of Invariance in Magnetic Anisotropy in {Fe IIS4}

Complexes: A Theoretical Perspective”

Arup Sarkar, Gunasekaran Velmurugan, Thayalan Rajeshkumar and Gopalan

Rajaraman*

Dalton Trans. 2018, 47, 9980–9984.

159 "Structure, Bonding, Reactivity and Spectral Features of Putative NiIII=O species: A


17


Theoretical Perspective"

Bhawana Pandey, Kallol Ray* and Gopalan Rajaraman*

ZAAC, 2018,644,790–800.

158 “Designing a Dy2Single-Molecule Magnet with Two Well-Differentiated Relaxation

Processes by Using a Nonsymmetric Bis-bidentate Bipyrimidine- N-Oxide Ligand: A

Comparison with Mononuclear Counterparts”

Ismael F. Díaz-Ortega, Juan Manuel Herrera* , Daniel Aravena, Eliseo Ruiz, Tulika

Gupta, Gopalan Rajaraman*, H. Nojiri*, and Enrique Colacio*

Inorganic Chemistry, 2018, 57(11), 6362-6375

157 “Low-coordinate mononuclear lanthanide complexes as molecular nanomagnets”

Arun KumarBarPankajKalitaMukesh

KumarSinghGopalanRajaraman*VadapalliChandrasekhar*

Coordination Chemistry Reviews 2018,367, 163-216.

156 “"Abnormal" Addition of NHC to a Conjugate Acid of CAAC: Formation of N‐Alkyl

Substituted CAAC”

Debdeep Mandal, Ramapada Dolai, Pankaj Kalita, Ramakirushnan Suriya

Narayanan, Ravi Kumar, Sebastian Sobottka, Biprajit Sarkar,* Gopalan

Rajaraman,* Vadapalli Chandrasekhar,* and Anukul Jana*

Chem. Eur. J. 2018, 4, 12722–12727.

155 “Role of Ab initio Calculations in the Design and Development of Lanthanide Based

Single Molecule Magnets”

Tulika Gupta, Mukesh Kumar Singh and Gopalan Rajaraman*

Springer International Publishing AG,2018,57 (7), 3683-3698.

154 “Magneto-Structural Properties and Theoretical Studies of a Family of Simple

Heterodinuclear Phenoxide/alkoxide Bridged MnIIILnIIIComplexes: On the Nature of

the Magnetic Exchange and Magnetic Anisotropy”

Mikko M. Hänninen,* Antonio J. Mota, Reijo Sillanpää,Sourav Dey, Gunasekaran

Velmurugan, Gopalan Rajaraman* and Enrique Colacio*

Inorg. Chem., 2018, 57(7), 3683-3698.

153 “Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)-Oxo

Species: Single-State vs. Two-State Reactivity”


18


Ravi Kumar, Azaj Ansari and Gopalan Rajaraman*

Chem. Eur. J., 2018, 24(26), 6818-6827.

152 “Pseudohalogenogermylenes vs Halogenogermylenes: Difference in their

Complexation Behaviour towards Group 6 Metal Carbonyls”

Mahendra Kumar Sharma, Soumen Sinhababu, Dhirendra Yadav, Goutam

Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*

Chem. Asia. J., 2018, 13(10), 1357-1365.

151 “Substituted versus Naked Thiourea Ligand containing Pseudo-Tetrahedral Co(II)

complexes: A comparative study on its magnetization relaxation dynamics

phenomenon”

Shefali Vaidya, Pragya Shukla, Shalini Tripathi, Eric Riviere, Talal Mallah*,

Gopalan Rajaraman* and Maheswaran Shanmugam*

Inorg. Chem., 2018, 57 (6), 3371–3386.

150 “Role of (1,3) Cu-Cu Interaction on the Magneto-Caloric Effect of Trinuclear Cu II-

GdIII-CuII Complexes: Combined DFT and Experimental Studies”

Mukesh Kumar Singh, Thayalan Rajeshkumar, Ravi Kumar, Gopalan Rajaraman*

Inorg. Chem., 2018, 57(4), 1846-1858.

149 “Comparison on atomic/molecular layer deposition grown aluminum alkoxide

polymer films using alkane and alkyne organic precursors”

Devika Choudhury, Gopalan Rajaraman, Shaibal K. Sarkar*

Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films,

2018, 36(1), 01A108.

148 “Is strong axial crystal-field the only essential condition for large magnetic

anisotropy barrier? Case of non-Kramers Ho(III) versus Tb(III)”

Sandeep K. Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman*, Ramaswamy

Murugavel*

Dalton Trans., 2018,47, 357-366.

147 “Slow Magnetic Relaxation and Single Molecule Toroidal Behaviour in a Family of

Heptanuclear {CrIIILnIII6} (Ln = Tb, Ho, and Er) Complexes”


19


Kuduva R. Vignesh, Stuart K. Langley, Abinash Swain, Boujemaa Moubaraki,

Marko Damjanovic, Wolfgang Wernsdorfer, Gopalan Rajaraman*, Keith S.

Murray*

Angew. Chem. Int. Ed. 2018, 57, 779-784.

146 “Understanding the Mechanism of Magnetic Relaxation in Pentanuclear

{MnIVMnIII2LnIII

2} Single-Molecule Magnets”

Kuduva R. Vignesh, Stuart K. Langley, Boujemaa Moubaraki, Keith S. Murray*,

Gopalan Rajaraman*

Inorg. Chem. 2018, 57, 414-428.

145 “Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(II)

under high pressure”

Gavin A. Craig, Arup Sarkar, Christopher H. Woodall, Moya A. Hay, Katie E. R.

Marriott, Konstantin V. Kamenev, Stephen A. Moggach, Euan K. Brechin, Simon

Parsons,* Gopalan Rajaraman*, Mark Murrie*

Chem. Sci., 2018, 9(6), 1551-1559 (Edge Article).

144 “Solution and Solid-State Study of the Spin-Crossover [FeII(R-bik)3](BF4)2 complexes

[R = Me, Et, Vinyl]”

Siddhartha DE, Subrata Tewary, Delphine Garnier, Yanling Li, Goeffrey Gontard,

Laurent Lisnard, Alexandrine Flambard, Frank Breher, Marie-Laure Boillot,

Gopalan Rajaraman*, Rodrigue Lescoue

Chem. Eur. J. 2018, 2018, 414-428.

143 “Modulating magnetic anisotropy in coordination complexes using hydrostatic

Pressure”

Gavin Craig, Christopher H. Woodall, Arup Sarkar, Michael R. Probert, Konstantin

V. Kamenev, Stephen Moggach, Euan Brechin, Gopalan Rajaraman, Simon

Parsons, Mark Murrie

Acta Crystallographica Section A: Foundations and Advances 2017

DOI: 10.1107/S2053273317081438

142 “Computational Insight into the Hydroamination of an Activated Olefin, As

Catalyzed by a 1,2,4-Triazole-Derived Nickel(II) N-Heterocyclic Carbene Complex”

Ravi Kumar, Madanakrishna Katari, Gopalan Rajaraman*, Prasenjit Ghosh*


20


Inorg. Chem. 2017, 56(24), 14859-14869.

141 “Ferrotoroidic ground state in a heterometallic Cr Dy 6 complex displaying slow

magnetic relaxation”

Kuduva R. Vignesh, Alessandro Soncini,*, Stuart K. Langley, Wolfgang

Wernsdorfer, Keith S. Murray,*, Gopalan Rajaraman*

Nat. Commun.,2017, 8(1), 1023.

140 “Influence of the Ligand Field on the Slow Relaxation of Magnetization of

Unsymmetrical Monomeric Lanthanide Complexes: Synthesis and Theoretical

Studies”

Apoorva Upadhyay, Kuduva R. Vignesh, Chinmoy Das, Saurabh Kumar Singh,

Gopalan Rajaraman*, Maheswaran Shanmugam*

Inorg. Chem., 2017, 56 (22), 14260–14276.

139 "Stepwise Reversible Oxidation of N-Peralkyl Substituted NHC‒CAAC Derived

Triazaalkenes: Isolation of Radical Cations and Dications"

Debdeep Mandal, Ramapada Dolai, Nicolas Chrysochos, Pankaj Kalita, Ravi

Kumar, Debabrata Dhara, Avijit Maiti, Ramakirushnan Suriya Narayanan, Gopalan

Rajaraman*, Carola Schulzke*, Vadapalli Chandrasekhar*, Anukul Jana*

Org. Lett., 2017, 19(20), 5605-5608

138 “A cationic aluminium complex: An efficient mononuclear main-group catalyst for

the cyanosilylation of carbonyl compounds”

Mahendra Kumar Sharma, Soumen Sinhababu, Goutam Mukherjee, Gopalan

Rajaraman, Selvarajan Nagendran*

Dalton Trans. 2017, 46(24), 7672-7676

137 “Key role of higher order symmetry and electrostatic ligand field design in the

magnetic relaxation of low-coordinate Er(III) complexes”

Saurabh Kumar Singh, Bhawana Pandey, Gunasekaran Velmurugan, Gopalan

Rajaraman*

Dalton Trans., 2017, 46, 11913-11924.

136


21


“Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the

Reactivity of Diiron(IV)-oxo Complexes towards C−H and O−H Bond Activation”

Azaj Ansari, Mursaleem Ansari, Asmita Singha, Gopalan Rajaraman*

Chem. Eur. J. 2017, 23, 10110-10125(16)

135 “Role of Halide Ions in the Nature of the Magnetic Anisotropy in Tetrahedral CoII

Complexes”

Shefali Vaidya, Saurabh K. Singh, , Pragya Shukla, Gopalan Rajaraman*,

Shanmugam, Maheswaran*

Chem. Eur. J. 2017, 23, 9546-9559.

134 “Design of a family of Ln3 triangles with the HAT ligand (1,4,5,8,9,12-

hexaazatriphenylene): Single-Molecule Magnetism”

Ismael F. Díaz-Ortega, Juan Manuel Herrera,* Tulika Gupta,Gopalan Rajaraman,*

Hiroyuki Nojiri,* and Enrique Colacio*

Inorg. Chem. 2017, 56, 5594-5610.

133 “Halogen substitution effects on N2O Schiff base ligands in unprecedented abrupt

Fe(II) spin crossover complexes including one showing symmetry breaking”

Wasinee Phonsri, David S. Macedo, Kuduva R. Vignesh, Gopalan Rajaraman,

Casey G. Davies, Guy N. L. Jameson, Boujemaa Moubaraki, Jas S. Ward, Paul E.

Kruger, Guillaume Chastanet, and Keith S. Murray*

Chem. Eur. J. 2017, 23, 7052-7065.

132 “Role of the diamagnetic zinc(II) ion in determining the electronic structure of

lanthanide single-ion magnets”

Apoorva Upadhyay,Chinmoy Das,Shefali Vaidya,Saurabh Kumar Singh,Tulika

Gupta,Ranajit Mondol, Stuart K Langley,Keith S Murray,Gopalan Rajaraman*,

Maheswaran Shanmugam*

Chem. Eur. J. 2017, 23(20) 4903-4916.

131 “What Controls the Magnetic Exchange and Anisotropy in a Family of Tetranuclear

{Mn2IIMn2

III} Single-Molecule Magnets?”

Kuduva R. Vignesh, Stuart K. Langley, Christopher J. Gartshore, Boujemaa

Moubaraki, Keith S. Murray*, Gopalan Rajaraman*


22


Inorg. Chem. 2017, 56 (4), 1932-1949.

130 “Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization

Relaxation in {CoIII2LnIII

2} (Ln = Dy, Tb, Ho) “Butterfly” Complexes”

Kuduva R. Vignesh,Stuart K. Langley,Keith S. Murray*, Gopalan Rajaraman*

Inorg. Chem. 2017, 56 (5), 2518-2532.

129 “Mechanistic Insights on the Intramolecular ortho-amination/hydroxylation by

Nonheme FeIV=NTs/FeIV=O Species: The σ vs. the π channels”

Bhawana Pandey, Madhavan Jaccob, Gopalan Rajaraman*

Chem. Commun. 2017,53, 3193-3196.

128 “Quenching the Quantum Tunneling of Magnetization in Heterometallic

Octanuclear (TMIII4DyIII4) (TM=Co and Cr) Single-Molecule Magnets by

Modification of the Bridging Ligands and Enhancing the Magnetic Exchange

Coupling”

Kuduva R. Vignesh, Stuart K. Langley, Keith S. Murray*, Gopalan Rajaraman*

Chem. Eur. J. 2017,23, 1654-1666.

127 “Observation of Slow Relaxation and Single-Molecule Toroidal Behavior in a

Family of Butterfly-Shaped Ln4 Complexes”

Sourav Biswas, Sourav Das, Tulika Gupta, Saurabh Kumar Singh, Michael Pissas,

Gopalan Rajaraman*, Vadapalli Chandrasekhar*

Chem. Eur. J. 2016, 22, 18532-18550.

126 “Role of Single-ion Anisotropy and the Magnetic Exchange Interactions in

Suppressing Zero-field Tunnelling in {3d-4f} SMMs”

Tulika Gupta, Mohammad Faizan Beg, Gopalan Rajaraman*

Inorg. Chem. 2016, 55, 11201–11215.

125 “Influence of Tuned Linker Functionality on Modulation of Magnetic Properties and

Relaxation Dynamics in a Family of Six Isostructural Ln2 (Ln=Dy, Gd) Complexes”

Soumya Mukherjee, Jingjing Lu, Gunasekaran Velmurugan, Shweta Singh,

Gopalan Rajaraman,* Jinkui Tang*, Sujit K. Ghosh*

Inorg. Chem. 2016,55, 11283-11298.

124 What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral

Cobalt(II) Single-Ion Magnets?


23


Shefali Vaidya, Subrata Tewary, Saurabh Kumar Singh, Stuart K. Langley, Keith S.

Murray, Yanhua Lan,Wolfgang Wernsdorfer, Gopalan Rajaraman*,

and Maheswaran Shanmugam*

Inorg. Chem., 2016, 55, 9564-9578.

123 A Doubly Biomimetic Synthetic Transformation: Catalytic Decarbonylation and

Halogenation at RT by Vanadium Pentoxide

Sujoy Rana, Bhawana Pandey, Aniruddha Dey, Rameezul Haque, Gopalan

Rajaraman* and Debabrata Maiti*

ChemCatChem 2016, 8, 3367-3374.

122 “Role of Lanthanide-Ligand bonding in the magnetization relaxation of

mononuclear single-ion magnets: A case study on Pyrazole and Carbene ligated

LnIII(Ln=Tb, Dy, Ho, Er) complexes”

Tulika Gupta, G. Velmurugan, T. Rajeshkumar and G. Rajaraman*

J. Chem. Sci. 2016, 128, 1615-1630.

121 “Modelling spin Hamiltonian parameters of molecular nanomagnets”

Tulika Gupta, Gopalan Rajaraman*

Chem. Commun., 2016, 52 (58), 8972-9008.

120 “Acquiring a record barrier height for magnetization reversal in lanthanide

encapsulated fullerene molecules using DFT and ab initio calculations”

Mukesh Kumar Singh and Gopalan Rajaraman*

Chem. Commun., 2016, 52, 14047-14050.

119 “Enhancement of TbIII-CuII Single-Molecule Magnet Performance through Structural

Modification”

Maria Jose Heras Ojea, Victoria A. Milway, Gunasekaran Velmurugan, Lynne H.

Thomas,Simon J. Coles, Claire Wilson, Wolfgang Wernsdorfer, Gopalan

Rajaraman,*and Mark Murrie

Chem. Eur. J. 2016 , 22, 12839-12848.

118 “The Preparation of Complexes of Germanone from a Germanium μ-Oxo Dimer.”


24


Soumen Sinhababu, Dhirendra Yadav, Surendar Karwasara, Mahendra Kumar

Sharma, Goutam Mukherjee, Gopalan Rajaraman, Selvarajan Nagendran*

Angew. Chem. Int. Ed., 2016, 55 (27), 7742-7746.

117 “Effect of Ligand Substitution around the DyIII on the SMM Properties of Dual-

Luminescent Zn–Dy and Zn–Dy–Zn Complexes with Large Anisotropy Energy

Barriers: A Combined Theoretical and Experimental Magnetostructural Study”

Jean Pierre Costes, Silvia Titos-Padilla, Itziar Oyarzabal, Tulika Gupta,Carine

Duhayon, Gopalan Rajaraman, Enrique Colacio

Inorg. Chem., 2016, 55 (9), 4428-4440.

116 “An unprecedented zero field neodymium(III) single-ion magnet based on a

phosphonic diamide”


Murugavel*

Chem. Commun., 2016, 52 (44), 7168-7171

115 “Theoretical Insights into the Origin of Magnetic Exchange and Magnetic

Anisotropy in {ReIV-MII} (M=Mn, Fe, Co, Ni and Cu) Single Chain Magnets”

Saurabh Kumar Singh,Kuduva R. Vignesh,Velloth Archana,and Gopalan

Rajaraman *

Dalton Trans.,2016, 45 (19), 8201-8214

114 An Air-Stable Dy(III) Single-Ion Magnet with High Anisotropy Barrier and Blocking

Temperature


Murugavel*

Chem. Sci. 2016, 7 (8), 5181-5191.

113 Self Limiting Atomic Layer Deposition of Al2O3 on Perovskite surfaces: A Reality?

Devika Choudhury, Gopalan Rajaraman, Shaibal K. Sarkar*

Nanoscale, 2016, 8 (14), 7459-7465.

112 Reactivity of LGe-NR2 and LGe(E)-NR2 over LGe-Cl and LGe(E)-Cl toward


25


Me3SiX (L = Aminotroponiminate; NR2 = N(SiMe3)2/NC4H4; E = S/Se; X =

Br/CN)

Rahul Kumar Siwatch, Surendar Karwasara, Mahendra Kumar Sharma, Santigopal

Mondal, Goutam Mukherjee, GopalanRajaraman, Selvarajan Nagendran*

Organometallics,2016, 35, 429-438.

111 “Deciphering the origin of giant magnetic anisotropy and fast quantum tunnelling in

Rhenium(IV) single-molecule magnets”

Saurabh Kumar Singh, Gopalan Rajaraman*

Nat. Commun., 2016, 7, 10669.

110 “Role of Magnetic Exchange Interactions in the Magnetization Relaxation of 3d-4f

Single-Molecule Magnets: A Theoretical Perspective”

Saurabh Kumar Singh, Mohammad Faizan Beg, Gopalan Rajaraman*

Chem. Eur. J. 2016, 22, 672-680.

109 “Computational examination on the active site structure of a (peroxo)diiron(III)

intermediate in the amine oxygenase AurF”

Prabha Jayapal, Azaj Ansari, Gopalan Rajaraman*

Inorg. Chem., 2015, 54, 11077-11082

108 “Digermylene Oxide Stabilized Group 11 Metal Iodide Complexes”

Dhirendra Yadav, Rahul Kumar Siwatch, Soumen Sinhababu, Surendar Karwasara,

Dharmendra Singh, Gopalan Rajaraman, Selvarajan Nagendran*

Inorg. Chem., 2015, 54(23), 11067–11076.

107 “Record high magnetic exchange and magnetization blockade in Ln2@C79N (Ln =

Gd(III) and Dy(III)) molecules: a theoretical perspective”

Mukesh Kumar Singh, Neeraj Yadav, Gopalan Rajaraman*

Chem. Commun. (Cambridge, United Kingdom) 2015, 51(100), 17732-17735.

106 “Switching the orientation of Jahn-Teller axes in oxime-based MnIII dimers and

its effect upon magnetic exchange: a combined experimental and theoretical


26


study”

Priyanka Comar, Thayalan Rajeshkumar, Gary S. Nichol, Mateusz B. Pitak, Simon

J. Coles, Gopalan Rajaraman*, Euan K. Brechin*

Dalton Trans. 2015, 44, 19805-19811.

105 “Large Hexadecametallic {MnIII-LnIII} Wheels: Synthesis, Structural, Magnetic,

and Theoretical Characterization”

Kuduva R. Vignesh, Stuart K. Langley, Boujemaa Moubaraki, Keith S. Murray*,

Gopalan Rajaraman*

Chem. Eur. J. 2015, 21, 16364-16369.

104 “Carboxylate free μ-oxo bridged ferric wheel with a record exchange coupling”

Naushad Ahmed, Apoorva Upadhyay, Thayalan Rajeshkumar, Shefali Vaidya,

Jurgen Schnack, Gopalan Rajaraman, Maheswaran Shanmugam*

Dalton Trans. 2015, 44(43), 18743-18747.

103 “Single-molecule magnetism, Enhanced Magnetocaloric Effect and Toroidal

Magnetic Moments in a Family of Ln4 Sqaures.”

Chinmoy Das, Shefali Vaidya, Tulika Gupta, Jamie M. Frost, Mattia Righi, Euan K.

Brechin, Marco Affronte*, Gopalan Rajaraman*, Maheswaran Shanmugam*

Chem. Eur. J. 2015, 21 (44), 15639-15650.

102 “Analysis of the Role of Peripheral Ligands coordinated to Zn(II) in Enhancing the

Energy Barrier in Luminescent Linear Trinuclear Zn-Dy-Zn Single-Molecule

Magnets.”

Jean Pierre Costes*, Silvia Titos-Padilla, Itziar Oyarzabal, Tulika Gupta, Carine

Duhayon, Gopalan Rajaraman*, Enrique Colacio*

Chem. Eur. J. 2015, 21, 15785-15796.

101 "Magnetic Relaxation in Single Electron Single-Ion Ce(III) Magnets: Insights from

ab initio calculations."

Saurabh Kumar Singh, Tulika Gupta, Liviu Ungur*, Gopalan Rajaraman*

Chem. Eur. J.2015, 21, 13812-13819.


27


100 “Oxidation of Methane by an N-bridged High-Valent diiron-Oxo Species: Electronic

Structure Implications to the Reactivity”

Mursaleem Ansari, Nidhi Vyas, Azaj Ansari, Gopalan Rajaraman*

Dalton Trans. 2015, 44(34), 15232-15243.

99 “Turning a “useless” ligand into a “useful” ligand: a magneto-structural study of

an unusual family of CuII wheels derived from functionalised phenolic oximes”

Jamie M. Frost, Robert J. Stirling, Sergio Sanz, Nidhi Vyas, Gary S. Nichol,

Gopalan Rajaraman*, Euan K. Brechin*

Dalton Trans. 2015, 44, 10177-10187.

98 “Inducing Magnetic Communication in Caged Dinuclear Co(II) Systems”

Judith Caballero-Jiménez, Fatemah Habib, Daniel Ramírez-Rosales, Rafael Gande-

Aztatzi, Gabriel Merino, Ilia Korobkov, Mukesh K. Singh, Gopalan Rajaraman,

Yasmi Reyes-Ortega, Muralee Murugesu*

Dalton Trans., 2015,44, 8649-8659.

97 “Stability of molecular layer deposited zincone films: experimental and theoretical

exploration”

Devika Choudhury, Gopalan Rajaraman, Shaibal K. Sarkar

RSC Adv.,2015,5,29947-29952

96 “Atomic layer deposition of Zn3N2 thin films: growth mechanism and application in

thin film transistor”

Soumyadeep Sinha, Devika Choudhury, Gopalan Rajaraman, Shaibal K. Sarkar

RSC Adv., 2015, 5, 22712-22717.

95 “Origin of SMM behaviour in an asymmetric Er(III) Schiff base complex: a

combined experimental and theoretical study”

Chinmoy Das, Apoorva Upadhyay, Shefali Vaidya, Saurabh Kumar Singh, Gopalan

Rajaraman, Maheswaran Shanmugam*

Chem. Commun., 2015,51, 6137-6140

94


28


“Single-step conversion of silathiogermylene to germaacid anhydrides: Unusual

reactivity”

Surendar Karwasara, Dhirendra Yadav, Chandan Kumar Jha, Gopalan Rajaraman,

Selvarajan Nagendran*

Chem. Commun.2015, 51, 4310-4313

93 “Theoretical studies on polynuclear {CuII 5GdIII n} clusters (n = 4, 2): Towards

understanding their large magnetocaloric effect”

Thayalan Rajeshkumar, Harshini V. Annadata, Marco Evangelisti, Stuart K.

Langley, Nicholas F. Chilton, Keith S. Murray, Gopalan Rajaraman*

Inorg. Chem. 2015, 54 (4), 1661-1670

92 “Neutral diiron(iii) complexes with Fe2(μ-E)2 (E = O, S, Se) core structures:

Reactivity of an iron(i) dimer towards chalcogens”

Lea Fohlmeister, Kuduva R. Vignesh, Florian Winter, Boujemaa Moubaraki,

Gopalan Rajaraman, Rainer Pöttgen, Keith S. Murraya, Cameron Jones*

Dalton Trans.2015,44 (4), 1700-1708

91 “Discrete {GdIII4M} (M = GdIII or CoII) pentanuclear complexes: a new class of

metal-organophosphate molecular coolers”

Sandeep K. Gupta, Aijaz A. Dar, Thayalan Rajeshkumar, Subramaniam

Kuppuswamy, Stuart K. Langley, Keith S. Murray, Gopalan Rajaraman,

Ramaswamy Murugavel*

Dalton Trans., 2015, 44, 5961-5965

90 “Can CH π interactions be used to design single-chain magnets?⋯ ”

Mukesh Kumar Singh, Gopalan Rajaraman*

Chem. Eur. J.,2015,21 (3), 980-983

89 “C-H bond activation by metal-superoxo species: What drives high reactivity?”

Azaj Ansari, Prabha Jayapal, Gopalan Rajaraman*

Angew. Chem. Int. Ed., 2015, 54, 564-568

88 “What controls the magnetic exchange interaction in mixed- And homo-valent Mn7


29


disc-like clusters? a theoretical perspective”

Kuduva R. Vignesh, Stuart K. Langley, Keith S. Murray, Gopalan Rajaraman*

Chem. Eur. J., 2015, 21, 2881-2892.

87 “A synthetic strategy for switching the single ion anisotropy in tetrahedral Co(II)

complexes”

Shefali Vaidya, Apoorva Upadhyay, Saurabh Kumar Singh, Tulika Gupta, Subrata

Tewary, Stuart. K. Langley, James P. S. Walsh, Keith S. Murray, Gopalan

Rajaraman, Maheswaran. Shanmugam

Chem. Commun. 2015, 51, 3739-3742

86 “Solvate-Dependent Spin Crossover and Exchange in Cobalt(II) Oxazolidine

Nitroxide Chelates”

Ian A. Gass, Subrata Tewary, Gopalan Rajaraman, Mousa Asadi, David W.

Lupton, Boujemaa Moubaraki, Guillaume Chastanet, Jean-Francois Létard, and

Keith S. Murray

Inorg. Chem., 2014, 53, 5055–5066

85 “Unprecedented magnetic relaxation via the fourth excited state in low-coordinate

lanthanide single-ion magnets: a theoretical perspective”

Saurabh Kumar Singh, Tulika Gupta, Maheswaran Shanmugam*, Gopalan

Rajaraman*

Chem. Commun.,2014, 50, 15513-15516.

84 “Enhancing the effective energy barrier of a Dy(III) SMM using a bridged

diamagnetic Zn(II) ion”

Apoorva Upadhyay, Saurabh Kumar Singh, Chinmoy Das, Ranajit Mondol, Stuart

K. Langley, Keith S. Murray, Gopalan Rajaraman*, and Maheswaran

Shanmugam*

Chem. Commun.,2014, 50, 8838-8841 (Highlighted as COVER PAGE)

83 “Use of Thio and Seleno Germanones as Ligands: Silver(I) Halide Complexes with

Ge=E → Ag−I (E = S, Se) Moieties and Chalcogen-3Dependent Argentophilic


30


Interaction”

Dhirendra Yadav, Rahul Kumar Siwatch, Goutam Mukherjee, Gopalan

Rajaraman, and Selvarajan Nagendran*

Inorg. Chem.2014 53 (19), 10054-10059

82 “High nuclearity Ni(II) cages from hydroxamate Ligands”

Cecelia McDonald, Sergio Sanz, Euan K. Brechin, Mukesh Kumar Singh,

Gopalan Rajaraman,* Declan Gaynor* and Leigh F. Jones

RSC Adv. 2014, 4, 38182

81 “How Strongly the Magnetic Anisotropy and the Coordination Numbers are

Correlated in Lanthanide Based Molecular Magnets?”

Tulika Gupta and Gopalan Rajaraman*

J. Chem. Sci. 2014, 126, 1569-1579.

80 “Structures, Bonding and Reactivity of Iron and Manganese High-valent Metal-oxo

Complexes: A Computational Investigation”

Bhawana Pandey, Azaj Ansari, Nidhi Vyas and Gopalan Rajaraman*

J. Chem. Sci. 2015, 127, 343–352.

79 “Magnetic Anisotropy and Mechanism of Magnetic Relaxation in Er(III) Single-ion

Magnets”

Saurabh Kumar Singh, Tulika Gupta, Gopalan Rajaraman*

Inorg. Chem.2014, 53 (20), 10835-10845

78 “Magnetic Anisotropy of Mononuclear Ni(II) complexes: On the Importance of

Structural Diversity and the Structural Distortions”

Saurabh Kumar Singh, Prashi Badkur, Tulika Gupta, Gopalan Rajaraman*

Chem. Eur. J., 2014,20 (33), 10305-10313.

77 “Characterization of a robust Co(II) fluorescent nanomagnet deposited intact on

HOPG”


31


María José Heras-Ojea, Daniel Reta Mañeru, Lidia Rosado, Juan Rubio Zuazo,

German R. Castro, Subrata Tewary, Gopalan Rajaraman, Guillem Aromí, Erika

Jiménez,E. Carolina Sañudo*

Chem. Eur. J.2014, 20 (33), 10439-10445.

76 "Are Ligand Stabilized Carboxylic Acid Derivatives with Ge=Te Bonds Isolable?"

Rahul Siwatch, Dhirendra Yadav, Goutam Mukherjee, Gopalan Rajaraman,

Selvarajan Nagendran

Inorg. Chem. 2014, 53(10), 5073-5079.

75 “An insight into a base-free Michael addition reaction as catalyzed by a bifunctional

nickel N-heterocyclic carbene complex using density functional theory studies”

Madanakrishna Katari, Gopalan Rajaraman*, Prasenjit Ghosh*

J. Organomet. Chem.2014. ELSEVIER

74 “Magnetic exchange in {GdIII–radical} complexes: method assessment, mechanism

of coupling and magneto-structural correlations”

Tulika Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman*

Phys. Chem. Chem. Phys., 2014, 16 (28), 14568-14577 (Advance Article)

73 “Ortho-Hydroxylation of Aromatic Acids by a non-heme FeV=O species: How

important is the ligand design?”

Gopalan Rajaraman* and Azaj Ansari

Phys. Chem. Chem. Phys., 2014, 16 (28), 14601-14613

72 “Hydroxo-Bridged Dimers of Oxo-Centered Ruthenium(III) Triangle: Synthesis and

Spectroscopic and Theoretical Investigations”.

Apoorva Upadhyay, Jitendrasingh Rajpurohit, Mukesh Kumar Singh, Richa Dubey,

Anant Kumar Srivastava, Ashutosh Kumar, Gopalan Rajaraman*, Maheswaran

Shanmugam*

Chem. Eur. J., 2014, 20 (20), 6061-6070

71 “Combining Complementary Ligands into one Framework for the Construction of

a Ferromagnetically Coupled [MnIII12] Wheel”.


32


Sergio Sanz, Jamie M. Frost, Thayalan Rajeshkumar, Scott J. Dalgarno, Gopalan

Rajaraman*, Wolfgang Wernsdorfer, Jürgen Schnack*, Paul. J. Lusby, Euan K.

Brechin*

Chem. Eur. J., 2014, 20, 3010–3013.

70 “Fluoride-Bridged {GdIII3MIII

2} (M=Cr, Fe, Ga) Molecular Magnetic Refrigerants”

Kasper S. Pedersen, Giulia Lorusso, Juan José Morales, Thomas Weyhermüller,

Stergios Piligkos, Saurabh Kumar Singh, Dennis Larsen, Magnus Schau-

Magnussen, Gopalan Rajaraman, Marco Evangelisti,*, Jesper Bendix*

Angew. Chem. Int. Ed., 2014, 53, 2394–2397.

69 “Probing the Origin of Magnetic Anisotropy in a Dinuclear {MnIII CuII } Single-

Molecule Magnet: The Role of Exchange Anisotropy”.


Chem. Eur. J., 2014, 20 (18), 5214-5218

68 “Data Set for Modelling Reaction Mechanisms Using Density Functional Theory:

Mechanism of Ortho-hydroxylation by High-valent Iron-oxo Species”

Azaj Ansari, Gopalan Rajaraman*

Dataset Papers in Science 2014, 1-8.

67 “Can anisotropic exchange be reliably calculated using density functional methods?

A case study on Trinuclear MnIII-MIII-MnIII (M=Fe, Ru and Os) Cyanometalate

SMMs?”


Chem. Eur. J., 2014, 20, 113-123.

66 “Digermylene Oxide Complexes: Facile Synthesis and Reactivity”

Rahul Kumar Siwatch, Dhirendra Yadav, Goutam Mukherjee, Gopalan

Rajaraman,and Selvarajan Nagendran*,

Inorg. Chem. 2013, 52, 13384–13391.

65 “ Syntheses, Structures, Magnetic Properties and Density Functional Theoretical

Magneto-Structural Correlations of Bis(m-Phenoxo) and Bis(m-Phenoxo)-m-Acetate


33


Dinuclear FeIIINiII Compounds Derived from a Tetraiminodiphenolate Macrocyclic

Ligand”

Susanta Hazra, Sagarika Bhattacharya,Mukesh Kumar Singh, Luca Carrella,Eva

Rentschler, Gopalan Rajaraman,*, Sasankasekhar Mohanta*

Inorg. Chem. 2013, 52, 12881-12892.

64 “Theoretical Studies on Concerted versus Two Steps Hydrogen Atom Transfer

Reaction by a non-heme MnIV/III=O complexes: How Important is the Oxo Ligand

Basicity in the C-H Activation Step?”

Madhvan Jaccob, Azaj Ansari, Bhawana Pandey, Gopalan Rajaraman*

Dalton Trans., 2013, 42, 16518-16526. (Hot article, Cover)

63 “Enhancing the double exchange interaction in a mixed valence {VIII–VII} pair: a

theoretical perspective”

Soumen Ghosh, Saurabh Kumar Singh, Subrata Tewary, Gopalan Rajaraman*

Dalton Trans., 2013, 42, 16490-16493.

62 “Crown-linked dipyridylamino-triazine ligands and their spin-crossover iron(II)

derivatives: magnetism,photomagnetism and cooperativity”

Hayley S. Scott,Tamsyn M. Ross,Nicholas F. Chilton, Ian A. Gass, Boujemaa

Moubaraki, Guillaume Chastanet, Nicolas Paradis, Jean-François Letard, Kuduva R.

Vignesh, Gopalan Rajaraman, Stuart R. Batten and Keith S. Murray

Dalton Trans., 2013, 42, 16494-16509. (Hot article)

61 “From antiferromagnetic to ferromagnetic exchange in a family of oximebased

MnIII dimers: a magneto-structural study”

Wdeson P. Barros,Ross Inglis, Gary S. Nichol, Thayalan Rajeshkumar, Gopalan

Rajaraman*, Stergios Piligkos, Humberto O. Stumpf* and Euan K. Brechin*

Dalton Trans., 2013, 42, 16510-16517.

60 “Observation of Ferromagnetic Exchange, Spin Crossover, Reductively Induced

Oxidation, and Field-Induced Slow Magnetic Relaxation in Monomeric Cobalt

Nitroxides”


34


Ian A. Gass, Subrata Tewary, Ayman Nafady, Nicholas. F. Chilton, Christopher J.

Gartshore, Mousa Asadi, David W. Lupton, Boujemaa Moubaraki, Alan M.

Bond, John F. Boas, Si-Xuan Guo, Gopalan Rajaraman, Keith S. Murray*

Inorg. Chem. 2013, 52, 7557-7572.

59 “Angular dependence of the exchange interaction in fluoride-bridged GdIII–

CrIII complexes”

Saurabh Kumar Singh, Kasper S. Pedersen, Marc Sigrist, Christian Aa.

Thuesen, Magnus Schau-Magnussen, Hannu Mutka, Stergios Piligkos, Høgni

Weihe, Gopalan Rajaraman*, Jesper Bendix*

Chem. Comm. 2013, 49, 5583.

58 “Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do properties

change upon grafting?”

Federico Totti*Gopalan Rajaraman, Marcella Iannuzzi, Roberta Sessoli

J. Phys. Chem. C. 2013,117, 7186.

57 “Theoretical Studies on {3d-Gd} and {3d-Gd-3d} Complexes: Effect of Metal

Substitution on the Effective Exchange Interaction”

Saurabh Kumar Singh,Thayalan Rajeshkumar, Vadapalli Chandrasekhar, Gopalan

Rajaraman*

Polyhedron. 2013, 66, 81-86.

56 Iron(II) Complexes of Two Amine/Imine N5 Chelate Ligands Containing a 1,4-

Diazepane Core – To Crossover or Not To Crossover”

Marc Schmidt, Dennis Wiedemann, Boujemaa Moubaraki, Nicholas F. Chilton,

Keith S. Murray, Kuduva R. Vignesh, Gopalan Rajaraman, Andreas Grohmann*

Eur. J. Inorg. Chem. 2013, 2013, 5 958.

55 “Theoretical Perspectives on Redox “Non-Innocent” Oxazolidine N-Oxide Iron

Nitroxide Complexes”

Subrata Tewary, Ian A. Gass, Keith S. Murray*, Gopalan Rajaraman*

Eur. J. Inorg. Chem. 2013, 2013, 5 1024.


35


54 “Decisive Interaction Which Determines Ferro/Antiferromagnetic coupling in {3d-

4f} pair: A case study on dinuclear {V(IV)-Gd(III)} complexes”


Dalton Trans. 2013, 42, 3623.

53 “Mechanistic Insights On the Ortho-hydroxylation of Aromatic Compounds by

Nonheme Iron Complex: A Computational Case Study on the Comparative Oxidative

Ability of Ferric-hydroperoxo and High-valent FeIV=O and FeV=O Intermediates”

Azaj Ansari, Abhishek Kaushik, Gopalan Rajaraman*

J. Am. Chem. Soc. 2013, 135, 4235.

52 “Synthetic, structural, spectroscopic and theoretical study of a Mn(III)–Cu(II)

dimer containing a Jahn–Teller compressed Mn ion”

Nelly Berg, Thomas N. Hooper, Junjie Liu, Christopher C. Beedle, Saurabh Kumar

Singh, Gopalan Rajaraman*, Stergios Piligkos, Stephen Hill*, Euan K. Brechin*,

Leigh F. Jones*

Dalton Trans., 2013, 42, 207.

51 “Physical studies of large odd-numbered-metal, odd-electron, anti-ferromagnetically

coupled ringsexhibiting differing classes of spin frustration”

Michael L. Baker, Grigore A. Timco, Stergios Piligkos,c Jennifer Mathieson,Hannu

Mutka, Floriana Tuna, Piotr Kozłowski, Michał Antkowiak, Tatiana Guidi,Tulika

Gupta, Harapriya Rath, Robert J. Woolfson, Grzegorz Kamieniarz, Robin G.

Pritchard,Høgni Weihe, Leroy Cronin, Gopalan Rajaraman, David Collison,

Eric J. L. McInnes, Richard E. P. Winpenny*

Proc. Natl. Acad. Sci. 2012, 109, 19113.

50 "Aminotroponiminato germa acid Halides with a Ge(E)X Moiety (E = S, Se; X =

F,Cl)”

Soumen Sinhababu, Rahul Kumar Siwatch, Goutam Mukherjee, Gopalan

Rajaraman, Selvarajan Nagendran*

Inorg. Chem., 2012, 51, 9240.

49


36


“A Computational Perspective on Magnetic Coupling, Magneto-structural

Correlations and Magneto-Caloric Effect of a Ferromagnetically Coupled {GdIII-

GdIII}Pair”

Thayalan Rajeshkumar, Saurabh Kumar Singh, Gopalan Rajaraman*

Polyhedron, 2013, 52, 1299-1305. (Invited Werner’s special issue)

48 “Is radical bridge a route to strong exchange interactions in lanthanide complexes?

Computational Examination”

Thayalan Rajeshkumar, Gopalan Rajaraman*

Chem. Comm. 2012, 7856.

47 “A Computational Examination on the Structure, Spin State Energetics and

Spectroscopic Parameters of High- valent FeIV=NTs Species’’

Madhavan Jaccob, Gopalan Rajaraman*

Dalton Trans. 2012, 41, 10430.

46 “On the controversy of metal ion composition on Amine oxygenase (AurF):A

computational investigation”

Prabha Jayapal*, Gopalan Rajaraman*

Phys. Chem. Chem. Phys, 2012, 14, 9050.

45 “A Computational Insight into a Gold(I) N-heterocyclic Carbene Mediated Alkyne

Hydroamination Reaction”

Madanakrishna Katari, Gopalan Rajaraman*, Prasenjit Ghosh*

Inorg. Chem. 2012, 51, 5593.

44 “What controls the magnetic interaction in bis-m-alkoxo Mn(III) dimers? A

combined experimental and theoretical exploration”

Nelly Berg, Thayalan Rajeshkumar, Stephanie M. Taylor, Euan. K. Brechin,

Gopalan Rajaraman*, Leigh F. Jones*

Chem. Eur. J. 2012, 18, 5906.

43 “On the Kinetics of S-X (X=H, Me, S, Acetyl, CN) cleavage in the formation of Self-

Assembled Monolayers of alkylthiols in Au(111)”


37


Jaccob Madhavan, Gopalan Rajaraman*, Federico Totti*

Theo. Chem. Acc.2012, 131,1150.

42 “Density functional theory study of speciation of Uranyl ion in Fulvic Acid and

Humic Acid”

Mahesh Sundararajan, Gopalan Rajaraman, Swapan Ghosh*

Phys. Chem. Chem. Phys. 2011, 13, 18038.

41 “Density functional studies on dinuclear {NiIIGdIII} and trinuclear {NiIIGdIIINiII}

complexes: magnetic exchange and magneto-structural maps”

Saurabh Kumar Singh, Neeraj Kumar Tibrewal, Gopalan Rajaraman*

Dalton Trans. 2011, 40, 10897.

40 “Magnetic Exchange Interactions and Magneto-Structural Correlations in

Heterobridged μ-Phenoxo-μ(1,1)-Azide Dinickel(II) Compounds: A Combined

Experimental and Theoretical Exploration”

Sujit Sasmal, Susanta Hazra, Parimal Kundu, Supriya Dutta, Gopalan Rajaraman*,

E Carolina Sañudo, Sasankasekhar Mohanta*

Inorg. Chem. 2011, 50, 7257.

39 “Density functional studies on the energetic of methyl thiols and other

alkyl/aromatic substituted thiols on Au(111)”

Gopalan Rajaraman, Andrea Caneschi, Dante Gatteschi, Federico Totti,

Phys. Chem. Chem. Phys, 2011, 13, 3886.

38 “A DFT exploration of the organization of thiols on Au(111): A route to SAM of

Magnetic molecules”

Gopalan Rajaraman, Andrea Caneschi, Dante Gatteschi, Federico Totti.

J. Mat. Chem, 2010, 20, 10747.

Publications from abroad

37 “Theoretical methods enlighten magnetic properties of a family of Mn6 single-

molecule magnets”


38


Eduard Cremades, Joan Cano, Eliseo Ruiz*, Gopalan Rajaraman*, Constantinos J

Milios, J, E. K.Brechin*

Inorg. Chem. 2009, 48, 8012.

36 “Distribution and Transferability of Spin-Hamiltonian Parameters in a Family of

Cr(III)7M(II) Wheels”

Stergios Piligkos, Høgni Weihe, Eckhard Bill, Frank Neese, Hassane El

Mkami,Graham M. Smith,David Collison,Gopalan Rajaraman,Grigore A. Timco,

Richard E. P. Winpenny, Eric J. L. McInnes

Chem. Eur. J. 2009, 15, 3152.

35 “Density functional studies on the exchange interaction of a dinuclear Gd(III)-Cu(II)

Complex: Method assessment, magnetic coupling mechanism and magneto-

structural correlations”

Gopalan Rajaraman*, Federico Totti, Alessandro Bencini, Andrea Caneschi,

Roberta Sessoli, Dante Gatteschi

Dalton Trans. 2009, 3153.

34 “Modeling thiols on Au(111). Structural, thermodynamic, and magnetic properties

of simple thiols and thiol- radicals”

Alessandro Bencini, Gopalan Rajaraman, Federico Totti, Matteo Tusa

Superlattice Mircrost., 2009, 46, 4.

33 “Trinuclear {M1}CN{M2}2 Complexes (M1 = CrIII, FeIII, CoIII; M2 = CuII, NiII,

MnII). Are Single Molecule magnets Predictable?”

Mihail Atanasov, Christoph Busche, Peter Comba, El Hallak Fadi, Bodo Martin,

Gopalan Rajaraman, Joris van Slageren, Hubert Wadepohl

Inorg. Chem., 2008, 47, 8112.

32 “The mechanism of the copper-bispidine catalyzed aziridination of styrene. A

combined experimental and theoretical study.”

Peter Comba, Carolin Lang, Carlos L. Laorden, Gopalan Rajaraman, Amsaveni

Muruganantham, Hubert Wadepohl, Marta Zajaczkowski


39


Chem. Eur. J., 2008, 14, 5313.

31 “Is corannulene a better diene or dienophile? A DFT analysis”

Prabha Jayapal, Mahesh Sundararajan, Gopalan Rajaraman, Ponnambalam

Venuvanalingam, Rashmi Kalagi, Shridhar. R. Gadre

J. Phys. Org. Chem. 2008, 21, 146.

30 “Epoxidation of cyclooctene by a non-heme FeIV=O complex: A density functional

study”

Peter Comba, Gopalan Rajaraman

Inorg. Chem., 2008, 47, 78.

29 “Catalytic Reaction mechanism of Cu(II) Mediated Aromatic ortho-Hydroxylation:

A hybrid DFT and Ab initio exploration”

Peter Comba, Stefen Knoppe, Bodo Martin, Gopalan Rajaraman, Claudio Rolli,

Brat Shapiro, Timon Stork.

Chem. Eur. J. 2008, 14, 344.

28 “Studies of a linear single-molecule magnet”

Alessandro Prescimone, Joanna Wolowska, Gopalan Rajaraman, Simon Parsons,

Wolfgang Wernsdorfer,Murali Murugesu, Geroge Christou, Stergios Piligkos, Eric.

J. L. McInnes, Euan K. Brechin.

Dalton Trans., 2007, 45, 5282.

27 “Novel biomimetic high-valent non-heme iron oxidants for the cis-dihydroxylation

and epoxidation of olefins”

Jochen Bautz, Peter Comba, Carlos L Laorden, Matthias Menzel, Gopalan

Rajaraman

Angew. Chem. Int. Ed. Eng. 2007, 46, 8067.

26 “A DFT study of the reaction of the biomimetic iron(II) complex of a tetradentate

bispidine ligand with H2O2”

Peter Comba, Gopalan Rajaraman, Heidi Rohwer


40


Inorg. Chem. 2007, 46, 3826.

25 “A Family of [Mn6] complexes featuring tripodal ligands”

Constantinos J. Milios, Maria Manoli, Gopalan Rajaraman, Abhudaya Mishra,

Laura E. Budd, Fraser White, Simon Parsons, Wolfgang Wernsdorfer, George

Christou, Euan K. Brechin.

Inorg. Chem. 2006, 45, 6782.

24 “Studies of An Fe9 Tridiminished Icosahedron”

Evangelos I. Tolis, Larry P. Engelhardt, Pamela V. Mason, Gopalan Rajaraman,

Koichi Kindo, Marshall Luban, Akira Matsuo, Hiroyuki Nojiri, James Raftery,

Christian Schröder, Grigore A. Timco, Floriana Tuna, Wolfgang Wernsdorfer and

Richard E. P. Winpenny.

Chem. Eur. J. 2006, 35, 8961.

23 “Encouraging chromium (III) ions to form larger clusters: syntheses, structures,

magnetic properties and theoretical studies of di- and octametallic Cr clusters”

Caytie E. Talbot-Eeckelaers, Gopalan Rajaraman, Joan Cano, Guillem Aromí,

Eliseo Ruiz, Euan K. Brechin.

Eur. J. Inorg. Chem. 2006, 17, 3382.

22 “Determination of solution structures of Bis- and Tris(macrocyclic) melamine Cu(II)

complexes”

Peter Comba, Yaroslav D Lampeka, Alaxander I. Prikhod’ko, Gopalan Rajaraman

Inorg. Chem. 2006, 45, 3632.

21 “DFT models for coppe(II) bispidine complexes: Structures, stabilities, isomerism,

spin distribution and spectroscopy”

Mihail Atanasov, Peter Comba, Bodo Martin, Vera Müller, Gopalan Rajaraman,

Heidi Rohwer.

J. Comput. Chem. 2006, 12, 1263.

20 “A Family of Ferro- and Antiferromagnetically coupled Decametallic chromium(III)

wheels”


41


David M. Low, Gopalan Rajaraman, Madeleine Helliwell, Grigore Timco, Joris

van Slageren, Roberta Sessoli, Stefan T. Ochsenbien, Roland Bircher, Christopher

Dobe, Oliver Waldmann,Hans-Ulrich Güdel, Mark. A. Adams, Eliseo, Ruiz,

Santiago Alvarez, Eric J.L. McInnes.

Chem. Eur. J. 2006, 12, 1385.

19 “Synthesis and Binding Properties of Dendritic Oxybathophenanthroline Ligands

towards Copper(II)”

Holger Stephan, Gerhard Geipel, Gert Bernhard,Uwe Hahn, Fritz Vögtle, Peter

Comba, Gopalan Rajaraman.

Eur. J. Inorg. Chem. 2005, 22, 4508.

18 “Theoretical Determination of the Exchange Coupling Constants of a Single-

Molecule Magnet Fe10 Complex”

Gopalan Rajaraman, Eliseo Ruiz, Joan Cano, Santiago Alvarez.

Chem. Phys. Lett. 2005, 415, 6.

17 “An Ab–initio and DFT study on the hydrolysis of carbonyl dichloride”

Mahesh Sundararajan, Gopalan Rajaraman, Prabha Jayapal , Venkatachalam

Tamilmani, Ponnambalam Venuvanalingam.

Theo. Chem. 2005, 750, 153.

16 “Theoretical studies on a binuclear and tetranuclear Ni pivalate Complexes”

Gopalan Rajaraman*, Kirsten E. Christensen, Finn K. Larsen, Grigore A. Timco

and R. E. P. Winpenny.

Chem. Comm. 2005, 3053.

15 “Symmetry and Topology Determine the MoV–CN–MnII Exchange Interactions in

High- Spin Molecules”

Eliseo Ruiz, Gopalan Rajaraman, Santiago Alvarez, Batrice Gillon, John Stride,

Rodolphe Clerac,Joulia Larionova, and Silvio Decurtins.

Angew. Chem. Int. Ed. Engl. 2005, 117, 2771.

14 “Studies of an Enneanuclear Manganese Single-Molecule Magnet”


42


Stergios Piligkos, Gopalan Rajaraman, Monica Soler, Nadeschda Kirchner, Joris

van Slageren, Roland Bircher, Simon Parsons, Hans-Ulrich Guedel, Jens Kortus,

Wolfgang Wernsdorfer, George Christou, Euan K Brechin.

J. Am. Chem. Soc. 2005, 127, 5572.

13 “Magnetic and theoretical characterization of a ferromagnetic Mn(III) dimer”

Gopalan Rajaraman, E. Carolina Sañudo, Madeleine Helliwell, Stergios Piligkos,

Wolfgang Wernsdorfer, George Christou, and Euan K. Brechin. Polyhedron. 2005,

24, 2450.

12 “A Family of Manganese Rods: Syntheses, Structures and Magnetic Properties”

Gopalan Rajaraman, Murugesu, Muralee, Sañudo Carolina E, Soler Monica,

Wernsdorfer Wolfgang, Helliwell Madeleine, Muryn Chris, Raftery Jim, Teat Simon

J., Christou George, Brechin Euan K.

J. Am. Chem. Soc. 2004, 126, 15445.

11 “New Routes to Polymetallic Clusters: Fluoride-Based Tri-, Deca- and

Hexaicosametallic Mn(III) Clusters and their Magnetic Properties”

Leigh F. Jones, Gopalan Rajaraman, Jonathon Brockman, Muralee Murugesu, E.

Carolina Sanudo, Jim Raftery, Simon J. Teat, Wolfgang Wernsdorfer, George

Christou, Euan K. Brechin, David Collison

Chem. Eur. J. 2004, 10, 5180.

10 “Structural, Spectroscopic and Magnetic Studies of Nickel Pivalate complexes”

Gregory Chaboussant, Reto Basler, Hans-Ulrich Güdel, Stefan Ochsenbein, Andrew

Parkin, Simon Parsons, Gopalan Rajaraman, Andreas Sieber, Andrew A. Smith,

Grigore Timco, Richard E. P. Winpenny.


9 “Synthesis, properties, reactivity and DFT calculations on a novel Mn(II)

carboxylate triangle”

Paul Christian, Gopalan Rajaraman, Andrew Harrison, Joseph J. W McDouall,

James T Raftery, Richard E. P. Winpenny.


43



8 “Resonant quantum tunnelling in a New Iron(III)-Based Single-Molecule magnet”

Cánovas, M Moragues, E.Riviere, L.Ricard, , C.Paulsen, W. Wernsdorfer, Gopalan

Rajaraman, E. K.Brechin, T. Mallah.

Adv. Mater. 2004, 16, 1101.

7 “Density functional calculations of exchange interactions in a tetradecametallic

iron cluster with a very large spin ground state.”

Gopalan Rajaraman, Joan Cano, K. Euan Brechin, Eric J. L McInness.

Chem. Comm. 2004, 1476.

6 “Single crystal Parallel mode EPR spectroscopy of an S=6 ground state Transition

metal Cluster.”

Stergios Piligkos, David Collison, Vasily S Oganesyan, Gopalan Rajaraman,

Grigore Timko, Andrew J.Thomson, Richard E. P.Winpenny, Eric J. L. McInnes.

Phy. Rev. B. 2004, 69, 134424.

5 “Structural magnetic and DFT studies of a hydroxide-bridged {Cr8} wheels”

Paul Christian, Gopalan Rajaraman, Andrew Harrison, Joseph J. W McDouall

Joseph, W J., Raftery James T, Richard E. P. Winpenny.


4 “An Fe(III) Wheel With a Zwitterionic Ligand: The Structure and Magnetic

Properties of [Fe(OMe)2(proline)]12[ClO4]12”

Nawwas Abd-Alhakeem H. Abu, Joan Cano, Paul Christian, Talal Mallah, Gopalan

Rajaraman, Simon Teat , Richard E. P. Winpenny, Yasuhiko Yukawa.

Chem. Comm. 2004, 314.

3 “A Novel Undecametallic Iron(III) Cluster with an S = 11/2 Spin Ground State”

Leigh F. Jones, Euan K.Brechin, David Collison, Madeleine Helliwell, Talal

Mallah, Stergios Piligkos, Gopalan Rajaraman, Wolfgang Wernsdorfer.

Inorg. Chem. 2003, 42, 6601.


44


2 “Magnetic and Optical Studies on an S = 6 Ground-State Cluster

[Cr12O9(OH)3(O2CCMe3)15]: Determination of, and the Relationship Between,

Single-Ion and Cluster Spin Hamiltonian Parameters.”

David Collison, Mark Murrie, Vasily S. Oganesyan, Stergios Piligkos, Nigel R.

J.Poolton, Gopalan Rajaraman ,Graham M.Smith, Andrew J.Thomson, Grigore A.

Timko, Wolfgang Wernsdorfer, Richard E. P.Winpenn, Eric J. L. McInnes.

Inorg. Chem. 2003, 42, 5293.

1 “Synthesis and Characterization of Heterometallic {Cr7M} Wheels’’

Finn K. Larsen, Eric J. L McInnes, Mkami Hassane El, Jacob Overgaard, Stergios

Piligkos, Gopalan Rajaraman, Eva Rentschler, Andrew A.Smith, Graham M.

Boote Val, Jennings Martin, Timco Grigore A., Richard. E. P. Winpenny.

Angew. Chem. Int. Ed. Engl. 2003, 42, 101.


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