Electronic Structure and Metal-Metal Bonding in nominal d 3 d 3 M(II)M(IV)Cl 9 3- (M(II) = V, Nb, Ta; M(IV) = Mn, Tc, Re) Face-Shared Binuclear Complexes

Stranger, RobertPetrie, Simon2015-12-132015-12-131477-9226http://hdl.handle.net/1885/92174Density functional theory (DFT) calculations have been employed to study structural and electronic configuration trends in the series of mixed-group, face-shared, bimetallic complexes M′M″Cl93- (M′ = V, Nb, Ta; M″ = Mn, Tc, Re), in which each metaKeywords: Atoms; Chemical bonds; Complexation; Dimers; Dissociation; Electron energy levels; Electron transport properties; Electronic structure; Niobium compounds; Probability density function; Tantalum compounds; Vanadium compounds; Bimetallic complexes; DensityElectronic Structure and Metal-Metal Bonding in nominal d 3 d 3 M(II)M(IV)Cl 9 3- (M(II) = V, Nb, Ta; M(IV) = Mn, Tc, Re) Face-Shared Binuclear Complexes20022015-12-12