A quantum chemical investigation of the influence of solvent polarity on the structural, electronic, spectroscopic properties and hyperpolarizability in Molybdenum Silylidyne complex CpMo(CO)2([tbnd]Si[sbnd]Ph)

Abstract

In this study, quantum chemical calculations using MPW1PW91 method was applied to analyze of solvent effect on the structural, 13C and 29Si NMR chemical shifts, vibrational analysis, thermochemical parameters and first hyperpolarizability for CpMo(CO)2(SiPh) complex. The solvent effects were examined by the self-consistent reaction field theory (SCRF) based on Polarizable Continuum Model (PCM). The correlations between these parameters and solvent polarity functions, involve both the dielectric constant (ε) and refractive index (nD) of the liquid medium were explored. Correlations of the calculated spectral parameters (υ(CO), δ(13C) and δ(29Si)) with the Kirkwood–Bauer–Magat equation (KBM) and improved form of this equation were explored.