Ab Initio Investigation of the Hydration of the Tetrahedral d 0 Transition Metal Oxoanions NbO 4 3− , TaO 4 3− , CrO 4 2− , MoO 4 2− , WO 4 2− , MnO 4 − , TcO 4 − , ReO 4 − , and of FeO 4 , RuO 4 , and OsO 4

Autor:	Goodall, Barbara L., Ferguson, Jane P., Pye, Cory C.
Předmět:	TETRAHEDRA HYDRATION CHEMICALS SOLVENTS ORGANIC compounds
Zdroj:	Liquids (2673-8015); Sep2024, Vol. 4 Issue 3, p539-580, 42p
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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