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
Highlights
IntroductionAminothiophenol (ATP) isomers (mercaptoanilines, aminobenzenthiols) are organic compounds with a ring structure to which a-SH and a-NH2 functional groups are attached to the benzene ring
Aminothiophenol (ATP) isomers are organic compounds with a ring structure to which a-SH and a-NH2 functional groups are attached to the benzene ring
The main objective of this study is to investigate the results of intermolecular interactions occurring in antibacterial properties of poly (ATPs) isomers
Summary
Aminothiophenol (ATP) isomers (mercaptoanilines, aminobenzenthiols) are organic compounds with a ring structure to which a-SH and a-NH2 functional groups are attached to the benzene ring. Batz et al investigated a study on the electrochemical properties of ATP isomers adsorbed on gold and mentioned that most of the functionalized thiophenol isomers can be used for surface modification by undergoing electrochemical transformations [7]. In the paper of Li et al, they used molecular dynamics simulation to investigate the inhibitory adsorption of four thiophenol derivatives on the surface of Fe (001) in 0.1 M hydrochloric acid solution. They wrote that the corrosion inhibition performance mainly depends on the interaction between polar groups and metal surface [10]. Kabel et al investigated the inhibition efficiency for corrosion due to its 2-ATP adsorbing property [1]
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