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Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework
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Alzahrani, Khalid and Deeth, Robert J. (2016) Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework. Journal of Molecular Modeling, 22 (4). 80. doi:10.1007/s00894-016-2949-5 ISSN 1610-2940.
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Official URL: http://dx.doi.org/10.1007/s00894-016-2949-5
Abstract
A new all-atom first-principles force field (FF) is constructed for the bimetallic, four-bladed zinc paddlewheel (ZPW) motif. Zinc-ligand interactions are described via Morse functions and the angular geometry at the metal centers is modeled with a pure ligand-ligand repulsion term. The ZPW-FF is principally based on 15 DFT-optimized model systems of general formula ZnPR.nL, where ZnP is the base Zn2(O2CR)4 unit, R = H, CH3 or CF3, L = NH3 or pyridine, and n = 0, 1 or 2. It correctly generates the distorted tetrahedral coordination of the uncapped [Zn2(O2CR)4] species in their ground states as well as giving reasonable structures and energies for the higher symmetry D4h transition state conformations. The zinc-ligand Morse function reference distance, r 0 , is further refined against 30 complexes located in the Cambridge Structural Database and this FF is applied to pore models of the flexible metal-organic framework (MOF) [Zn(bdc)2(dabco)]n (bdc = 1,4-benzendicarboxylate; dabco = 1,4-diazabicyclo(2.2.2)octane). A single pore model reproduces the unit cell of the evacuated MOF system while a 3×3 grid model is necessary to provide good agreement with the observed pronounced structural changes upon adsorption of either dimethylformamide or benzene.
Item Type: | Journal Article | ||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||
Library of Congress Subject Headings (LCSH): | Molecular theory, Transition metal complexes | ||||||||||
Journal or Publication Title: | Journal of Molecular Modeling | ||||||||||
Publisher: | Springer | ||||||||||
ISSN: | 1610-2940 | ||||||||||
Official Date: | April 2016 | ||||||||||
Dates: |
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Volume: | 22 | ||||||||||
Number: | 4 | ||||||||||
Number of Pages: | 13 | ||||||||||
Article Number: | 80 | ||||||||||
DOI: | 10.1007/s00894-016-2949-5 | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Date of first compliant deposit: | 9 May 2016 | ||||||||||
Date of first compliant Open Access: | 10 May 2016 | ||||||||||
Funder: | Chemical Computing Group (Great Britain), King Abdullah University of Science and Technology (KAUST), Saudi Arabia. Wizārat al-Taʻlīm al-ʻĀlī [Ministry of Higher Education] |
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