Metal-Metal Bonding in d(1)d(1) and d(2)d(2) Bioctahedral Dimer Systems: A Density Functional Study of Face-Shared M(2)X(9)(3)(-) (M = Ti, Zr, Hf, V, Nb, Ta) Complexes.

Abstract

Density functional theory is used to investigate the electronic and geometric structures and periodic trends in metal-metal bonding of d(1)d(1) and d(2)d(2) face-shared M(2)X(9)(3)(-) dimers of Ti, Zr, Hf (d(1)d(1)) and V, Nb, Ta (d(2)d(2)). For these systems three distinct coupling modes can be recognized, depending on the occupation of the trigonal t(2g… (More)

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