Computational investigation of solvent effect on the structure, spectroscopic properties (13C, 1H NMR and IR, UV), NLO properties and HOMO–LUMO analysis of Ru(NHC)2Cl2(=CH-p-C6H5) complex

Abstract

ABSTRACTThis paper presents, a theoretical study of the structural, 13C and 1H NMR chemical shifts, electronic transitions, vibrational analysis, and first hyperpolarizability for Ru(NHC)2Cl2(=CH-p-C6H5) complex in gas phase and different solvents. The solvent effect on structural parameters, frontier orbital energies, Ru=Ccarbene and Ccarbene-H stretching frequencies, and chemical shifts of Ccarbene, CNHC and Hcarbene of complex was explored based on Polarizable Continuum Model (PCM). The wavenumbers of υ(Ru=Ccarbene) and υ(Ccarbene-H) of complex in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM). As well as, the polarizability and the first order hyperpolarizability values of the investigated compound were computed in various solvents.