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

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

The geometries and vibrational frequencies of various configurations of XO<sub>4</sub><sup>m−</sup>(H<sub>2</sub>O)<sub>n</sub>, X = Fe, Ru, Os, m = 0; X = Mn, Tc, Re, m = 1; X = Cr, Mo, W, m = 2; and X = Nb, Ta, m = 3; <i>n</i> = 0–6 are c...

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Bibliographic Details
Main Authors: Barbara L. Goodall, Jane P. Ferguson, Cory C. Pye
Format: Article
Language:English
Published: MDPI AG 2024-08-01
Series:Liquids
Subjects:
ab initio
density functional
vibrational spectra
tetrahedral oxoanions
hydration
Online Access:https://www.mdpi.com/2673-8015/4/3/31

Internet

https://www.mdpi.com/2673-8015/4/3/31

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