Electronic, NLO, and thermodynamic parameters and frontier molecular orbital investigation of pentafluoro phenol and pentachloro thiophenol with DFT approach

Abstract

Abstract UV-Visible spectra of Pentafluoro phenol (PFP) and Pentachloro thiophenol (PCTP) were estimated with the help of time-dependent density functional theory. Frontier molecular orbital (FMO) approach was used to understand origin of UV-Vis spectra of the molecules. Molecular electrostatic potential (MESP) surfaces were drawn for PFP and PCTP, to establish regions of charge accumulation. Non-linear optical (NLO) parameters (e.g. hyperpolarizability,) were computed. Thermodynamic parameters of these molecules were also calculated.