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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.

iop conference series. materials science and engineering

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