The Jahn-Teller effect of the Cr2+ ion in aqueous solution: Ab initio QM/MM molecular dynamics simulations
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Author list: Kritayakornupong C.
Publisher: Wiley
Publication year: 2008
Journal: Journal of Computational Chemistry (0192-8651)
Volume number: 29
Issue number: 1
Start page: 115
End page: 121
Number of pages: 7
ISSN: 0192-8651
eISSN: 1096-987X
Languages: English-Great Britain (EN-GB)
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Abstract
The hydration structure of Cr2+ has been studied using molecular dynamics (MD) simulations including three-body corrections and combined ab initio quantum mechanical/molecular mechanical (QM/MM) MD simulations at the Hartree-Fock level. The structural properties are determined in terms of radial distribution functions, coordination numbers, and several angle distributions. The mean residence time was evaluated for describing ligand exchange processes in the second hydration shell. The Jahn-Teller distorted octahedral [Cr(H 2O)6]2+ complex was pronounced in the QM/MM MD simulation. The first-shell distances of Cr2+ are in the range of 1.9-2.8 ล, which are slightly larger than those observed in the cases of Cu2+ and Ti3+. No first-shell water exchange occurred during the simulation time of 35 ps. Several water-exchange processes were observed in the second hydration shell with a mean residence time of 7.3 ps. ฉ 2007 Wiley Periodicals, Inc.
Keywords
Hydrated Cr2+, Jahn-Teller effect, Ligand exchange, QM/MM MD simulation
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