Theoretical Analysis of Solvent Polarity Effect on the Electronic and Spectroscopic Properties (IR and UV) of the Ni(CO)2(NHC)2 Complex (NHC=1H-Imidazol-2-ylidene)

In this study, using the wB97XD functional, quantum chemical calculations were used to analyze the solvent effect on the structural, electronic and spectroscopic (IR and UV) features of the Ni(CO)(2)(NHC)(2) complex (NHC = 1H-imidazol-2-ylidene). Using the self-consistent reaction field theory (SCRF) based on the Polarizable Continuum Model (PCM), the solvent effects were examined. The solvation model utilized the radii and non-electrostatic terms of the solvent model density (SMD). The linear correlations between these parameters and solvent polarity functions including both the dielectric constant (epsilon) and refractive index (n(D)) of the liquid medium, were explored. Correlations of the calculated spectral parameters (v(CO) and lambda(max)) 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 most intense electronic transition in the studied complex.