Synthesis, crystal and electronic structure, and theoretical investigations of charge-transfer, optical, and bonding properties of a [VF6]3− anion compound

Abstract

A green-colored V(III) compound, imidazolium hexafluorovanadium(III), [C 3 H 5 N 2 )] 3 [VF 6 ], has been prepared and characterized. The geometric and electronic structure, together with charge-transfer, optical, and bonding properties, were thoroughly investigated by X-ray crystallography, density functional theory (DFT), and timedependent density functional theory (TDDFT) calculations. The low-energy charge-transfer bands responsible for its green color may be theoretically assigned to a F(2p) ? V(4p) ligand-to-metal charge-transfer transition. The ligand-field charge-transfer bands (d ? d bands) occur at a lower energy region; they are too weak and will be obscured by the quite intense ligand-to-metal bands in the optical spectrum. Partial density of states analysis clearly shows that the nature of metal-ligand interactions in [VF 6 ] 3-is mainly ionic.