Open AccessNMR & Electronic Spectra, NLO, FMO, NBO and Thermodynamic Properties of Pentachlorophenol: An Experimental and Theoretical Investigation
Author(s) -
P. Venkata Ramana Rao,
K. Srishailam,
G. Ramesh,
B. Venkatram Reddy,
G. Ramana Rao
Publication year - 2020
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2020.22945
Subject(s) - chemistry , natural bond orbital , density functional theory , polarizability , hyperpolarizability , chemical shift , computational chemistry , molecule , molecular orbital , homo/lumo , carbon 13 nmr , dipole , stereochemistry , organic chemistry
Proton (1H) and Carbon-13 (13C) nuclear magnetic resonance spectra of pentachlorophenol weremeasured. Corresponding chemical shifts were generated using Gauge Independent Atomic Orbital(GIAO) approach, as a part of density functional theory (DFT) application. UV-visible spectrum wasmeasured 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) approachwas used to understand origin of UV-visible spectrum and chemical reactivity of the molecule. Thenon-linear (NLO) behaviour was studied by evaluating the values of dipole moment, polarizabilityand hyperpolarizability. Molecular electrostatic potential (MESP) surface was drawn to locate reactivesites of pentachlorophenol. Natural bond orbital (NBO) analysis of the molecule was made to examinestability of the molecule arising from charge delocalization. Thermodynamic parameters of the moleculewere also calculated.