DFT calculations and NBO analysis were conducted on the series of [M2X8]n- anions (M = Tc, Re, Mo, Os, W; n = 2-4; X = F, Cl, Br, I). Coordinates from the crystal structures in the literature were directly used in geometry optimization for the anions that have been structurally characterized. Models built from analogous compounds were applied for compounds without published structures and hypothetical anions. The focus of the study is on how the metals, halides and the charges of the anions influence the electronic structure, the bond strength of each type of bond, bond order, and therefore the bond distance between the metal atoms. Detailed comparisons between the electronic structures of the anions will also be discussed in detail.

Theoretical elucidation of the electronic structure of the [M2X8]n- (n=2-4) anions

248th National Meeting (2014)

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