Cl 3 V( m -S(CH 3 ) 2 ) 3 VCl 3 2- : A First-Row, Face-Shared Bioctahedral Complex with Multiple Metal-Metal Bonding

Abstract

Density functional theory calculations have been used to investigate the structure and bonding of the d3d3 bioctahedral complexes X3V(μ-S(CH3)2)3 VX32- (X = F-, Cl-, OH-, SH-, NH2-). According to geometry optimizations using the broken-symmetry approach