Vibrational and electronic spectral analysis of thymol an isomer of carvacrol isolated from Trachyspermum ammi seed: A combined experimental and theoretical study

Abstract

Abstract Phytochemical study of a natural product, Thymol an antiseptic drug was isolated from the seeds of Trachyspermum Ammi. The structure of thymol was established using spectroscopic techniques such as FT-IR, UV and GC–MS method. Density functional theory calculations were carried out for thymol and compared with its isomer carvacrol. DFT calculations have been performed at B3LYP/6–31 + G (d,p) level of theory for obtaining geometric and spectroscopic properties of thymol and carvacrol. The simulated vibrational spectrum of thymol at B3LYP/6–31 + G (d,p) shows a nice correlation with the experimental IR spectrum there by to confirm the structure of the isolated compound. The biological activity of thymol was carried out using molecular docking to identify the hydrogen bond lengths and binding energy with different antimicrobial protein. Further, electronic properties such as band gap, Ionization potential and electron affinities, inter-molecular interaction and thermodynamic properties were also simulated and reported for the first time.