A Ru (II) complex of 2-(diphenylphosphino)-benzylidene and ethanethiol, cis-[RuCl2 (P-N) (PPh3) (EtSH)]: A computational approach

Abstract

This manuscript reports the computational studies of a previously synthesised compound, cis-[Ru Cl2 (P-N) (PPh3) (EtSH)] 1. The optimised molecular structure, orbital and atomic charge analysis, NLO assets and electrostatic potential properties were studied through DFT approaches via mixed basis set at B3LYP/LANL2DZ level of theory. Therefore, the computed 1H and 13C-NMR chemical shifts were obtained with the GIAO method. Moreover, the TD-DFT based electronic absorption spectrum was computed using the PCM model. The theoretical studies were used to explain the molecular structures of the studied compound. Finally, insilco ADME properties were studies show good physiochemical and bioactivity of the studied compound.