Frontier orbitals and ligand-to-metal charge transfer electronic transitions in d0-metal complexes

Abstract

Properties of frontier orbitals and low-energy electronic transitions in a d⁰-organometallic complex have been studied by TDDFT and DFT methods using B3LYP hybrid functional and 3-21G*, 6-31G**, SDD, CEP-121G, and DGDZVP basis sets. It has been shown that the electronic transition between frontier orbitals in the excitation and absorption spectra is associated with charge transfer mainly from π-type ligands to a central metal d⁰-ion. The good agreement of the data (the shape and band position of the spectra of electronic absorption and excitation, energy of electronic transitions, and strength of the harmonic oscillator) of quantum-chemical and photophysical studies is demonstrated.