Computational Analysis of Mo and W Oxoanions through Bond Order and Bonding Energy Approaches
A detailed bonding analysis of Mo and W [MO4]2-, [M2O7]2-, and [M6O19]2- anions has been carried out. The nature of the metal-oxygen interactions and the bonding properties of oxygen sites have been explored by combining population analysis, including bond and valency indexes, with information based on the composition of molecular orbitals and the calculation of bonding energetics. Particular attention has been focused on the effects of basis sets and functional on the correlations between the...[Show more]
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|Source:||Journal of Physical Chemistry A|
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