Structure and bonding in [M(6)O(19)](n-) isopolyanions

Inorganic Chemistry
Adam J Bridgeman, Germán Cavigliasso

Abstract

The structure and bonding in [M(6)O(19)](n-) isopolyanions of Nb, Ta, Mo, and W have been investigated using density-functional methods. The computational-experimental agreement is good for the geometrical parameters of Mo and W species but less satisfactory for Nb and Ta clusters. The electronic structure of the anions has been probed with molecular-orbital, Mulliken-Mayer, and bonding-energy approaches. The results have indicated that M-O interactions are largely M d-O p in character and that sigma and pi bonds link the metal centers to terminal and bridging (O(b)) oxygen atoms. Some M-O(b) bonds exhibit a [M(4)O(4)] closed-loop structure, but this orbital-interaction mode has not been found to make a particularly outstanding contribution to the bonding stability of the molecules. Mayer indexes correspond to (fractional) multiple, approximately single, and low-order character for terminal, bridging, and internal bonds, respectively, and the valency analysis has yielded similar bonding capacities for the different oxygen atoms. A distribution of the negative charge over all types of oxygen sites and metal charges considerably smaller than the formal oxidation states have been obtained from the Mulliken analysis. Minimal struct...Continue Reading

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Citations

Jan 1, 2007·Acta Crystallographica. Section E, Structure Reports Online·Chun-Wei YehJhy-Der Chen
Mar 19, 2016·Chemistry : a European Journal·Yukihiro YoshidaGunzi Saito
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Sep 8, 2011·Journal of Computational Chemistry·Blandine Courcot, Adam J Bridgeman
Jul 24, 2010·Journal of Computational Chemistry·Blandine Courcot, Adam J Bridgeman
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Sep 10, 2009·The Journal of Physical Chemistry. a·Blandine Courcot, Adam J Bridgeman
Jan 30, 2007·Inorganic Chemistry·Daisuke HondaAtsushi Yagasaki
Jun 25, 2002·Inorganic Chemistry·Adam J Bridgeman, Germán Cavigliasso

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