title: Structural and dynamical properties of the V(3+) ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation.
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 A 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, theta- 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.
authors.affiliation: Department of Chemistry, Faculty of Science, King Mongkut's University of Technology Thonburi, Bangkok, 10140 Thailand. chinapong.kri@kmutt.ac.th
authors.forename: Chinapong
authors.initials: C
authors.lastname: Kritayakornupong
mesh_terms: D007477:Ions / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012996:Solutions / Q000737:chemistry; D014639:Vanadium / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D007477:Ions; D012996:Solutions; D014639:Vanadium; D014867:Water