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

Petrie, SimonStranger, Robert2015-12-132015-12-130020-1669http://hdl.handle.net/1885/76466Density 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 approachKeywords: amide; bridged compound; chloride; fluoride; halide; hydroxide; ligand; metal complex; sulfide; thiol group; vanadium derivative; article; atom; chemical bond; chemical composition; covalent bond; density; geometry; ligand binding; metal binding; methodolCl 3 V( m -S(CH 3 ) 2 ) 3 VCl 3 2- : A First-Row, Face-Shared Bioctahedral Complex with Multiple Metal-Metal Bonding200310.1021/ic026276k2015-12-11