Computational investigation of solvent polarity effect on the structure and properties of a (OC)4Cr-biscarbene complex in the singlet ground state and lowest singlet excited state

Abstract

In this study, using the MPW1PW91 functional, quantum chemical calculations were used to analyze the solvent effect on the energy, dipole moment, structural parameters, frontier orbital energy, and wavelength of the strongest absorption band (λmax,el) of a (OC)4Cr-biscarbene complex at the singlet ground state (S0) and lowest singlet excited state (S1). Using the self-consistent reaction field theory (SCRF) based on the Polarizable Continuum Model (PCM), the solvent effects were examined. Employing Lippert-Mataga, Bakhshiev and Kawski models, we found that linear correlations provided a satisfactory description of polarity effect of solvents on this complex. Additionally, correlations of the calculated λmax values with the Kirkwood–Bauer–Magat equation (KBM) and improved form of this equation were explored. The natural transition orbitals (NTOs) was utilized for illustration of the nature of the wavelength of the strongest absorption band in the studied complex.