The Jahn-Teller effect of the Cr2+ ion in aqueous solution: Ab initio QM/MM molecular dynamics simulations
Corresponding Author
Chinapong Kritayakornupong
Department of Chemistry, Faculty of Science, King Mongkut's University of Technology Thonburi, Bangkok 10140 Thailand
Department of Chemistry, Faculty of Science, King Mongkut's University of Technology Thonburi, Bangkok 10140 ThailandSearch for more papers by this authorCorresponding Author
Chinapong Kritayakornupong
Department of Chemistry, Faculty of Science, King Mongkut's University of Technology Thonburi, Bangkok 10140 Thailand
Department of Chemistry, Faculty of Science, King Mongkut's University of Technology Thonburi, Bangkok 10140 ThailandSearch for more papers by this authorAbstract
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(H2O)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 Å, 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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008
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