Experimental and theoretical investigations (FTIR, UV-VIS spectroscopy, HOMO-LUMO, NLO and MEP analysis) of aminothiophenol isomers
نویسندگان
چکیده
ABSTRACT. In this research, theoretical and experimental investigation was performed on the structural spectral data of aminothiophenol isomers. The electronic structure analyses were by density functional theory at B3LYP level with LanL2DZ basis set in gas phase isolated compounds ground state. Potential energy distribution analysis to determine assignments vibration bands. Experimental spectroscopic compared. Energy gap, ionization potential, electron affinity, electronegativity obtained through frontier molecular orbitals.
 
 KEY WORDS: Aminothiophenols, Density 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
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ژورنال
عنوان ژورنال: Bulletin of The Chemical Society of Ethiopia
سال: 2022
ISSN: ['1011-3924', '1726-801X']
DOI: https://doi.org/10.4314/bcse.v35i3.11