NMR & Electronic Spectra, NLO, FMO, NBO and Thermodynamic Properties of Pentachlorophenol: An Experimental and Theoretical Investigation

Abstract

Proton (1H) and Carbon-13 (13C) nuclear magnetic resonance spectra of pentachlorophenol were measured. Corresponding chemical shifts were generated using Gauge Independent Atomic Orbital (GIAO) approach, as a part of density functional theory (DFT) application. UV-visible spectrum was measured in the spectral range 200-400 nm and compared with its simulated counterpart generated, using time-dependent density functional theory (TD-DFT). Frontier molecular orbital (FMO) approach was used to understand origin of UV-visible spectrum and chemical reactivity of the molecule. The non-linear (NLO) behaviour was studied by evaluating the values of dipole moment, polarizability and hyperpolarizability. Molecular electrostatic potential (MESP) surface was drawn to locate reactive sites of pentachlorophenol. Natural bond orbital (NBO) analysis of the molecule was made to examine stability of the molecule arising from charge delocalization. Thermodynamic parameters of the molecule were also calculated.