Solvent and substitution effects on the structure and properties of a half-sandwich complex of vanadium with a terminal borylene ligand: Theoretical study

Abstract

The structures and properties of a terminal borylene vanadium complexes CpV(CO)₃(BNH₂) were explored using theoretical methods. The density of states (DOS) was beneficially used to analyze the main features of electronic structure. The influence of solvent on the structural parameters, frontier orbital energies and wavelength absorption maxima (λ_max) of this structure was studied. These calculations were performed in different solvents, i.e. cyclohexane, dichloromethane, tetrahydrofuran, chlorobenzene, and chloroform, utilizing the self-consistent reaction field (SCRF) theory. Also, substituent effect in CpV(CO)₃(BNR₂) complexes on the structure and properties was investigated.