✦ LIBER ✦

Structural and dynamical properties of the V3+ ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation

✍ Scribed by Chinapong Kritayakornupong

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 418 KB
Volume: 30
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.21278

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✦ Synopsis

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 V^3+^ ion in dilute aqueous solution. A distorted octahedral structure with the average V^3+^‐O distance of 1.99 Å is evaluated 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 V^3+^. The Jahn‐Teller distortions of the V^3+^ 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. J Comput Chem 2009

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