Experimental and theoretical investigations (FTIR, UV-VIS spectroscopy, HOMO-LUMO, NLO and MEP analysis) of aminothiophenol isomers

Abstract

ABSTRACT. In this research, theoretical and experimental investigation was performed on the structural and spectral data of aminothiophenol isomers. The theoretical electronic structure analyses were performed by density functional theory at the B3LYP level with the LanL2DZ basis set in the gas phase of the isolated compounds at the ground state. Potential energy distribution analysis was performed to determine the assignments of the vibration bands. Experimental and theoretical spectroscopic data were compared. Energy gap, ionization potential, electron affinity, and electronegativity were obtained through frontier molecular orbitals.                     KEY WORDS: Aminothiophenols, Density functional theory, Polarizability, Vibrational assignments, Molecular electrostatic potential surface   Bull. Chem. Soc. Ethiop. 2021, 35(3), 601-614. DOI: https://dx.doi.org/10.4314/bcse.v35i3.11