Ab Initio Investigation of the Hydration of the Tetrahedral d⁰ Transition Metal Oxoanions NbO₄³⁻, TaO₄³⁻, CrO₄²⁻, MoO₄²⁻, WO₄²⁻, MnO₄⁻, TcO₄⁻, ReO₄⁻, and of FeO₄, RuO₄, and OsO₄

Abstract

The geometries and vibrational frequencies of various configurations of XO4m−(H2O)n, X = Fe, Ru, Os, m = 0; X = Mn, Tc, Re, m = 1; X = Cr, Mo, W, m = 2; and X = Nb, Ta, m = 3; n = 0–6 are calculated at various levels up to MP2/6-31+G* and B3LYP/6-31+G*. These properties are studied as a function of increasing cluster size. The experimental and theoretical bond distances and vibrational spectra are compared where available, and predictions are made where they are not.

Keywords

• ab initio
• density functional
• vibrational spectra
• tetrahedral oxoanions
• hydration