Theoretical study of solvent effect on the ligand field parameter in [M(CO)6]n complexes (M = V–, Cr, Mn+, Fe2+)

Abstract

In this work, the structure, ionization energies, electron affinity, frontier orbitals analysis, and octahedral field splitting parameter of [M(CO)₆]ⁿ (M = V^–, Cr, Mn⁺, Fe²⁺) complexes in the gas phase were computed at MPW1PW91/qzvp level of theory. Also, the effect of solvent on structural parameters, frontier orbital energies and octahedral field splitting parameter of complexes was studied using polarizable continuum model (PCM). The results indicate that the polarity of solvents and substitution significantly affect the structures and properties of the studied complexes.