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

This paper presents, a theoretical study of the structural, C-13 and H-1 NMR chemical shifts, electronic transitions, vibrational analysis, and first hyperpolarizability for Ru(NHC)(2)Cl-2(=CH-p-C6H5) complex in gas phase and different solvents. The solvent effect on structural parameters, frontier orbital energies, Ru=C-carbene and C-carbene-H stretching frequencies, and chemical shifts of C-carbene, C-NHC and H-carbene of complex was explored based on Polarizable Continuum Model (PCM). The wavenumbers of upsilon(Ru=C-carbene) and upsilon(C-carbene-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.