Structural and dynamical properties of the V3+ ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation
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Publication Details
Author list: Kritayakornupong C.
Publisher: Wiley
Publication year: 2009
Journal: Journal of Computational Chemistry (0192-8651)
Volume number: 30
Issue number: 16
Start page: 2777
End page: 2783
Number of pages: 7
ISSN: 0192-8651
eISSN: 1096-987X
Languages: English-Great Britain (EN-GB)
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Abstract
A hybrid ab initio QM/MM molecular dynamics simulation at the Hartree-Fock level has been performed to investigate structural and dynamical parameters of the V3+ ion in dilute aqueous solution. A distorted octahedral structure with the average V3+-O distance of 1.99 Å is valuated from the QM/MM simulation, which is in good agreement with the X-ray data. Several structural parameters such as angular distribution functions, θ- and tilt-angle distributions have been determined to obtain the full description of the hydration structure of the hydrated V3+. The Jahn-Teller distortions of the V3+ ion are pronounced in the QM/MM simulation. The mean residence time of 14.5 ps is estimated for the ligand exchange processes in the second hydration shell. © 2009 Wiley Periodicals, Inc.
Keywords
aqueous solution, Hydration structure, Jahn-Teller effects, Molecular dynamics simulation, QM/MM simulation, Vanadium, Water exchange process
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