QM/MM–MD simulation of hydrated vanadium(II) ion

A molecular dynamics (MD) simulation utilizing a combined quantum mechanical molecular mechanical (QM/MM) potential was carried out to study the hydration structure of V(II). Structural data in form of radial distribution functions, coordination numbers, angular distributions and bond length distributions were obtained. The results show an almost perfect octahedral coordination of the first hydration shell with a rigid structure, and a flexible second shell containing 13–20 (average: 16.4) ligands. The cation affects the hydration structure to distances up to 8 Å.