MarcoGarcia-Revilla–marcolinogarrev@gmail.com

EduardMa7to–ema7to@gmail.com

SílviaSimon–silvia.simon@udg.edu

Non-standardchemicalbonds

Ga-Gatriplebondfound!

Controversiesintheliterature

(η6-C6H6)Cr(CO)3ismorearoma7cthanbenzene!

Thereisabondinginterac7onbetweenH-Hinbiphenyl!

Hyperconjuga7onmakesstaggeredpreferredtoeclipsed

inethane!

ThereisasextuplebondinCr2!

Ga-Gatriplebondrefuted!

THEPROGRAM

0-Earlytheoriesandmodelsofbonding

0.1LewisTheory–0.2ValenceShellElectronPairRepulsions(VSEPR)

1-MolecularorbitaltheoryvsValencebondtheory

1.1ValencebondTheory– 1.1.1H2

1.1.2N21.1.3Polyatomic-Hybrida7on

1.2MolecularOrbitalTheory–H2

1.3ValencebondversusMolecularorbitaltheory-

2-QualitaFvedescripFonofbonding:Orbitaldiagrams

2.1Orbitalenergydiagrams.Molecularsymmetry2.1.1HomonuclearDiatomicMolecules

2.1.1.1Exercice1–Correla7ondiagramforN22.1.2HeteronuclearDiatomicMolecules

2.2Fromdelocalizedtolocalizedorbitals2.2.1Differentlocalizedorbitals2.2.2NaturalBondOrbitals

2.3PolyatomicMolecules:Walshdiagrams2.3.1H2O2.3.2NH3

2.3.2.1Exercise2–WalshdiagramforNH3

2.4Woodward-Hoffmannrules2.4.1Exercise3–Applica7on

3–ComputaFonaltoolsforthedescripFonofmolecules

3.1Theelectrondensity.3.2TheQuantumTheoryofAtomsinMolecules(QTAIM).

3.2.1ThetopologyoftheElectronDensity3.2.2Thedefini7onofAtom,BondPathandMolecularStructure3.2.3Atomicproper7es3.2.4TheLaplacianofElectronDensity

3.3DensityMatrices3.4TheInterac7ngQuantumAtoms(IQA) 3.4.1ThePar77oningoftheEnergy 3.4.2ChemicalInterac7onsfromIQA 3.4.3Exercise4–ExerciseAIM-IQA

3.5TheEnergyDecomposi7onAnalysis(EDA) 3.5.1PhysicalMeaningofEDAenergies. 3.5.2TheCharacteriza7onoftheChemical BondUsingEDA 3.5.3Exercise5–TakeAwayExerciseEDA

3–ComputaFonaltoolsforthedescripFonofmolecules

3.6Popula7onanalysis,bondordersandvalences.3.6.1Thepopula7onanalysis.Atomiccharge3.6.2Thepopula7onanalysis.Atomiccharge3.6.3Bondordersandvalences.3.6.4Electronlocaliza7onanddelocaliza7on.3.6.5Exercice6–Apopula7onanalysis.

3–ComputaFonaltoolsforthedescripFonofmolecules

3.7Oxida7onstate.3.4.1Oxida7onstate.Experimentalandtheore7calviewpoints.3.4.2Oxida7onstatefrompopula7onanalyses.3.4.3Morerobustoxida7onstateschemes.3.4.4Exercise7–Calcula7onoftheoxida7onstateincomplexes.

4–AromaFcity

4.1Newaroma7cmolecules4.2Defini7onandstate-of-the-art4.3Measuringaroma7city:thecontroversy.4.4Classicalaroma7cityindices

4.4.1Energe7cindices4.4.2Geometricalindices4.4.3Magne7cindices.

4.5Electronicindices4.5.1TheFluctua7onaroma7cityindex(FLU)4.5.2Thepara-delocaliza7onindex(PDI)4.5.3Themul7centerindices

4.6Whichindexofaroma7cityisthebest?4.7Howtocalculatearoma7cityindices

4.7.1Calcula7onofHOMAandNICSindices.4.7.2TheESI-3Dprogram4.7.3Exercise8-Calcula7onofaroma7cityindices

THESCHEDULE

WEEK1

Session1–0.Presenta7on1.ValenceBondTheoryvsMOtheory

Session2–2.1Molecularorbitaldiagram:

2.1.1Homonucleardiatomicmolecules2.1.2HeteronuclearDiatomicMoleculesExercice1

Session3–2.2Fromdelocalizedtolocalizedorbitals

2.2.1Differentlocalizedorbitals2.2.2NaturalBondOrbitals

WEEK1

Session4–2.3PolyatomicMolecules:Walshdiagrams.

2.3.1H2O2.3.2NH32.3.2.1Exercice2–WalshdiagramforNH3

Session5–3.Woodward-Hoffmannrules Exercice3-Applica7on

WEEK2

Session 6 – 3.1 The electron density. 3.2 The Quantum Theory of Atoms in Molecules (QTAIM).

Session 7 – 3.3 Density Matrices 3.4 The Interacting Quantum Atoms (IQA) Exercise 4– Exercise AIM-IQA

Session 8 – 3.5 The Energy Decomposition Analysis (EDA) Exercise 5 – Take-Away Exercise EDA

Session 9 – 3.6 Population analysis and bond orders.

Exercice 6 – A population analysis. Session 10 –

3.7 Oxidation state. Exercise 7 – Calculation of the oxidation state in complexes.

WEEK3

Session11–4.1Newaroma7cmolecules4.2Defini7onandstate-of-the-art4.3Measuringaroma7city:thecontroversy.4.4Classicalaroma7cityindices

Session12–4.5Electronicindices4.6Whichindexofaroma7cityisthebest?

Exercise8-Calcula7onofaroma7cityindicesSummaryofconcepts.

Session13,14&15–PracFceFme:Pra7ce.Starttheproject.

FLUPDI

HOMANICS

MCI

?

WEEK1

WEEK2

WEEK3

INTRO

QTAIM POPULATIONANALYSIS

OXIDATIONSTATE

PRACTICE

FMOTHEORYPRACTICE

AROMATICITY AROMATICITY

MARCOSíLVIAEDUARD

PRACTICE

MOTHEORYLOCALIZATION

WALSHDIAGRAM

QTAIM EDA

SUMMARY&PRACTICE

8 9 10 11 12

15 16 17 18 19

22 23 24 25 26

MOTHEORYFreeDay!

+20min +20min +20min

THEEVALUATION

Tothisaim,uponcomple7onthestudentshould:

-Masterthechemicaltoolspresentedinthecourse.

-Beabletoanalyzeresultsandreportthem.

- DesignacomputaFonalstudyincludingchemicaltools.

ThetheorybehindthechemicalconceptsisimportantbutthefocusofthiscourseishowtousetheminpracFce.

PROJECT:DesignaproblemthatcanbetackledWiththetoolslearntinthiscourse.

REPORT(35%)&ORALPRESENTATION(65%)

EXAM

3to6,1pagereports(voluntary)

1

2 3 4 5 6 7 8

9 10 11 12 13 14 15

16 17 18 19 20 21 22

23 24 25 26 27 28

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PROJECT(100%) WRITTENASSESSMENT(35%)ORALPRESENTATION(65%)

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TOBEAGREED!

AFTERNOONstreaming

THEPROJECT:

Designachemicalproblemthatcanbesolvedcomputa7onallyusingthetoolslearntinthecourse.Writeareport(35%)andprepareanoralpresenta7onofyourproject(65%).

•  You can perform a new computa7onal study (if so, let us know before 17th ofFebruary)ordecideamongthesystemswesuggest.Uptoyou.

• Atleastusethreedifferenttoolsintheproject.Report(deadlineMarch,2):

• max.Length5pages;fontsize10orlarger.(wedon’treadthe6thpage!)• UploadtoMOODLE.

OralpresentaFon(ontheMarch,2):UploadslidesthedaybeforethepresentaFon.

• ca.10mintalk+10minques7ons.

THEAIMOFTHISCOURSE

LearnthecomputaFonaltoolsthatcanprovideanswers…

- OxidaFonstateofthemetalinthisFecomplex?

- Arethesetwoatomsreallybonded?

- IsthisanagosFcbond?

Analyzetheelectronicstructureofamolecule

LearnthecomputaFonaltoolsthatcanprovideanswers…

- CanIanFcipatetheregioselecFvityofanorganicreac7on?

Analyzetheelectronicstructureofamolecule

- WhatinformaFoncanIobtainfromthepicturesofthefron7erMOofthismolecule?

HOMOLUMO

LearnthecomputaFonaltoolsthatcanprovideanswers…

AnalyzethearomaFcityofamolecule

- Isthisnewmoleculearoma7c?

- DoesaromaFcityplayaroleinthisreac7onmechanism?

- WhichmoleculeismorearomaFcfromtheseseries?