dra. josefina perles hernáez responsable técnica del ... · torroba, cryst. growth des. 2014, 14,...
TRANSCRIPT
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Dra. Josefina Perles HernáezResponsable Técnica del Laboratorio de DRX de Monocristal
SIdI-UAM
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Max Perutz
Premio Nobel de Química 1962Mioglobina, 1959
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31 Premios
55Premiados
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CuSO4 · 5H2O
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Separación entre los átomos 1-3 Å (1 Å = 10-10 m)
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Friedrich, Knipping & Laue
CuSO4 · 5H2O
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Ley de Braggnl = 2 d sen q
2q
d
l
d
2q
l
Simplificar el problema: planos
11 de noviembre de 1912
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Síntesis de Fourier
ρxyz = V-1 ΣΣΣ ∣Fhkl∣ e-i[2π (hx+ky+lz)-φhkl
]
h k l
Espacio real Espacio recíproco
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Creación de un modelo
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1 2 3 4
1 Cristalización
2 Difracción
3 Mapa de densidad electrónica
4 Asignación atómica
5 Comparación
6 Estructura final
5
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Modelo de la situación de los átomos en el cristal con unaprobabilidad asociada, creado a partir de un mapa de
densidades electrónicas relativas
Conocer las posiciones de los átomos en el cristal y lasinteracciones entre ellos
Composición, tipos de enlace, propiedades
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Difracción de policristal o de polvo
Multitud de pequeños cristales orientadosaleatoriamente
Debye & Scherrer, 1916
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Cr2O3
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NaCl(1913)
vua= 0,93 Å3
Crambina(1981)
vua= 8 601 Å3
Ribosoma 70S (2011)
vua= 15 252 240 Å3
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Limitaciones
Composición errónea
?¿ 36 e-
6-8 e-
Densidad electrónica relativa
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Limitaciones
Probabilidad
8-9 e-
8-9 e-
18 e-
8-9 e-18 e-
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estructura
composición propiedades
Difracción de rayos X de monocristal
Photochemical Site-selective Synthesis of [70]Methanofullerenes, S. Vidal, M. Izquierdo, W. Kit Law, K. Jiang, S. Filippone, J. Perles, H.Yan, and N. Martín, Chem. Comm., 2016, aceptado
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[Ni5(NC5H4CO2)10(OH2)3]n·xH2O
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[Ni5(NC5H4CO2)10(OH2)3]n·xH2O
Ni(NC5H4CO2)2(OH2)4
[Ni(NC5H4CO2)2]n
Hybrid Polyfunctional Systems Based on Nickel(II) Isonicotinate, M. Cortijo, S. Herrero, R. Jiménez-Aparicio, J. Perles, J. L. Priego, M. J. Torralvo, J. Torroba, Eur. J. Inorg. Chem., 2013, 2580
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Multi-Ferrocene-Containing Silanols as New Redox-Active Anion Receptors, S. Bruña, A. Garrido, J. Perles, M.M. Montero-Campillo, O. Mó, A. E. Kaifer, I. Cuadrado, Organometallics, 2016, DOI: 10.1021/acs.organomet.6b00559
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Multi-Ferrocene-Containing Silanols as New Redox-Active Anion Receptors, S. Bruña, A. Garrido, J. Perles, M.M. Montero-Campillo, O. Mó, A. E. Kaifer, I. Cuadrado, Organometallics, 2016, DOI: 10.1021/acs.organomet.6b00559
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Metal−Organic Scandium Framework: Useful Material for Hydrogen Storage and Catalysis, J. Perles , M. Iglesias , M.-Á. Martín-Luengo , M. Á. Monge , C. Ruiz-Valero, N. Snejko, Chem. Mater. 2005, 17, 5837-5842
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Tuning of Adsorption and Magnetic Properties in a Series of Self-Templated Isostructural Ni(II) Metal−Organic Frameworks, M. Cortijo, S. Herrero, R. Jimenez-Aparicio, J. Perles, J. L. Priego, J. Torroba, Cryst. Growth Des. 2014, 14, 716
{Ni4[(C6H5CO2](NC5H4CO2)5(OH)2}n
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{Ni4[(MeO)mC6H5-mCO2](NC5H4CO2)5(OH)2}n
Tuning of Adsorption and Magnetic Properties in a Series of Self-Templated Isostructural Ni(II) Metal−Organic Frameworks, M. Cortijo, S. Herrero, R. Jimenez-Aparicio, J. Perles, J. L. Priego, J. Torroba, Cryst. Growth Des. 2014, 14, 716
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Reversible stimulus-responsive Cu(I) iodide pyridine coordination polymer, P. Amo-Ochoa, K. Hassanein, C. J. Gómez-García, S. Benmansour, J. Perles, O. Castillo, J. I. Martínez, P . Ocón, F. Zamora, Chem. Commun., 2015, 51, 14306
[Cu(ANP)I]n (ANP= 2-amino-5-nitropiridina
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Reversible stimulus-responsive Cu(I) iodide pyridine coordination polymer, P. Amo-Ochoa, K. Hassanein, C. J. Gómez-García, S. Benmansour, J. Perles, O. Castillo, J. I. Martínez, P . Ocón, F. Zamora, Chem. Commun., 2015, 51, 14306
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Luminescent Thermochromism of 2D Coordination Polymers Based on Copper(I) Halides with 4-Hydroxythiophenol, J. Troyano, J. Perles, P. Amo-Ochoa, J. I.Martínez, M. C. Gimeno, V. Fernández-Moreira, F. Zamora, S. Delgado, Chem. A Eur. J., 2016, aceptado
296 K 110 K
Cl
Br
I
[Cu3X(HT)2]n ( HT = 4-hidroxitiofenolato)
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¡Gracias por vuestra atención!