Theoretical studies and spectroscopic characterization of novel 4-methyl-5-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)benzene-1,2-diol

• Published in: Journal of molecular structure Vol. 1119; pp. 18 - 24
• Main Authors: Soleimani Amiri, Somayeh, Makarem, Somayeh, Ahmar, Hamid, Ashenagar, Samaneh
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.09.2016
• Subjects: 4-Methyl-5-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)benzene-1,2-diol; Electronic properties; Electronics; Hardness; Infrared; Mathematical analysis; Molecular orbitals; NMR; Nuclear magnetic resonance; Spectroscopy; Theoretical study; Theoretical study; 4-Methyl-5-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)benzene-1,2-diol; IR; Electronic properties; NMR
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2016.04.053

The structural, electronic, and spectroscopic properties of 4-methyl-5-((5-phenyl-1,3,4 oxadiazol-2-yl)thio)benzene-1,2-diol (MPOTB) have been carried out at ab initio and DFT levels. A detailed study of geometrical parameters, Infrared spectrum, chemical shifts (13C NMR, 1H NMR), and electronic properties of the title compound is presented. The correlation between the theoretical and the experimental 13C, and 1H chemical shifts of MPOTB were about 1.02–1.03 and 0.98–1.00, respectively. The electronic properties, such as molecular electrostatic potential, NBO atomic charges, HOMO and LUMO energies were performed at above levels. Rather high hardness of MPOTB introduces it as a stable molecule. As a result, the calculated findings were compared with the observed values and generally found to be in good agreement. The optimized structure (a) and the X-ray (b) of 4-methyl-5-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)benzene-1,2-diol. [Display omitted] •The theoretical study of 4-methyl-5-((5-phenyl-1,3,4 oxadiazol-2-yl)thio)benzene-1,2-diol (MPOTB) has been carried out at ab initio and DFT levels.•The optimized geometrical parameters and the X-Ray data have been considered.•The computational IR and NMR spectroscopy have been compared with the experimental spectroscopies.•The electronic properties investigated at theoretical levels.