Identification of Structural, Spectroscopic, and Electronic Analysis of Synthesized 4-(5-Phenyl-1,3,4-Oxadiazol-2-Ylthio)-3-Methylbenzene-1,2-Diol: A Theoretical Approach

Structural, spectroscopic and electronic analysis of 4-(5-phenyl-1,3,4-oxadiazol-2-ylthio)-3-methylbenzene-1,2-diol (POTMBD) were identified by comparison of experimental spectroscopic methods and theoretical levels. Computational studies of POTMBD were carried out using density functional theory DFT//B3LYP/M06 levels of theory with 6–31++G(d,p) basis set combination to optimized geometrical parameters. A pleasant correlation was found between experimental SC-XRD structure and DFT optimized geometries. Electronic properties including natural bond orbital (NBO) analysis, frontier molecular orbitals (FMOs) analysis, nonlinear optical (NLO) parameters, and molecular electrostatic potential (MEP) were calculated using same levels of theory. Stability of POTMBD arising from hyperconjugative interactions, charge delocalizations from donor to acceptor unit that were analyzed by using NBO analysis. POTMBD with small band gap, high electronic chemical potential (µ) (∼0.2 eV) and high chemical softness (σ) (∼12.5 eV) displayed high reactivity. Also, low electrophilicity (ω) (0.001) and high nuleophilicity especially on N8 and N9 introduced POTMBD as a good candidate in drug delivery. Hence, molecular docking study was performed with binding pocket of peroxisome proliferator activated receptor-gamma (PPAR gamma receptor, PDB code: 1FM9) to clarify the binding energy of POTMBD target to introduce of favored anti-diabetic agents. The ultraviolet–visible absorption spectrum of POTMBD was observed in the range of 200–400 nm in time dependent DFT method was used to obtain more electronic properties. Moreover, the spectral features of POTMBD including FT-IR, Raman, 13C NMR, and 1H NMR were calculated and compared with experimental data in this research.