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Ab initio parametrized MM3 force field for the metal‐organic framework MOF‐5
Author(s) -
Tafipolsky Maxim,
Amirjalayer Saeed,
Schmid Rochus
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20648
Subject(s) - metal organic framework , nanoporous , force field (fiction) , density functional theory , ab initio , molecule , valence (chemistry) , infrared , computational chemistry , covalent bond , chemical physics , adsorption , materials science , chemistry , nanotechnology , physics , organic chemistry , quantum mechanics
A new valence force field has been developed and validated for a particular class of coordination polymers known as nanoporous metal‐organic frameworks (MOFs), introduced recently by the group of Yaghi. The experimental, structural, and spectroscopic data in combination with density functional theory calculations on several model systems were used to parametrize the bonded terms of the force field, which explicitly treats the metal–oxygen interactions as partially covalent as well as distinguishes different types of oxygens in the framework. Both the experimental crystal structure of MOF‐5 and vibrational infrared spectrum are reproduced reasonably well. The proposed force field is believed to be useful in atomistic simulations of adsorption/diffusion of guest molecules inside the flexible pores of this important class of MOF materials. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007