Metal-Organic Frameworks (MOF) represent a versatile class of porous materials that have recently attracted much interest due to their broad range of potential applications.1,2 The presence of open-shell metal centers in the MOF secondary building provide the opportunity to develop multifunctional porous materials in which both surface area and magnetic properties can be rationally tuned for specific applications. In this contribution, we describe our recent work on the molecular modeling of the spin-crossover behavior of MOF materials. Particular focus is devoted to the [Fe(pyrazine)2Pt(CN)4] MOF whose spin-crossover properties have been shown to be extremely sensitive to the nature of the guest molecules adsorbed in the pores.3 We demonstrate that, by expanding the conventional molecular mechanics scheme to account for electronically-driven effects,4 it  is possible to develop molecular models of MOF materials that correctly represent both spin states, thus enabling direct simulations of spin-crossover properties as a function of temperature and  gas adsorption. Results for the [Fe(pyrazine)2Pt(CN)4] MOF will be discussed. References:     (1)  Farrusseng, D. Metal-organic frameworks : applications from catalysis to gas storage; Wiley-VCH: Weinheim, 2011.  (2)  MacGillivray, L. Metal-organic frameworks : design and application; Wiley: Hoboken, N.J., 2010.  (3)  Ohba, M.; Yoneda, K.; Agusti, G.; Mu�oz, M. C.; Gaspar, A. B.; Real, J. A.; Yamasaki, M.; Ando, H.; Nakao, Y.; Sakaki, S.; Kitagawa, S. Angewandte Chemie-International Edition 2009, 48, 4767.(4)  Cirera, J.; Paesani, F. Inorganic Chemistry 2012, 51, 8194.

Molecular-level characterization of spin crossover in metal-organic frameworks from computer simulations

247th National Meeting (2014)

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