Quantum Mechanical Study of Substituent Dependence on the Structure, Spectroscopic (13C, 1H NMR and UV), NBO, Hyperpolarizability and HOMOLUMO Analysis of Ru(NHC)2Cl2(CH‐p‐C6H4X) Complexes

Abstract

AbstractIn this work, we have explored the structural, electronic properties, 13C and 1H NMR parameters and first hyperpolarizability of Ru(NHC)2Cl2(CH‐p‐C6H4X) complexes (XH, F, Cl, Me, NH2, OH, CN, NO2, CHO, COOH) by mpw1pw91 quantum method. The X‐substituent effect on structural parameters, frontier orbital energies, spectroscopic (1H and 13C NMR, UV) of complex was carried out. The results indicate that the substituent has played a significant role on the structures and properties of complex. 1H and 13C NMR chemical shifts were calculated by using the gauge‐invariant atomic orbital (GIAO) method. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were exhibited. In analyzing the bonding characteristics of this structure, Ru‐Ccarbene and Ru‐CNHC bonds were identified and characterized in details by Natural bond orbital (NBO) analysis.