Ab initio parametrized MM3 force field for the metal-organic framework MOF-5 |
| |
Authors: | Tafipolsky Maxim Amirjalayer Saeed Schmid Rochus |
| |
Affiliation: | Lehrstuhl für Anorganische Chemie 2, Organometallics and Materials Chemistry, Ruhr‐Universit?t Bochum, Universit?tsstr. 150, D‐44780 Bochum, Germany |
| |
Abstract: | 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. |
| |
Keywords: | force field parametrization metal‐organic framework MM3 molecular dynamics |
本文献已被 PubMed 等数据库收录! |
|