STRUCTURAL, PHYSICAL, SURFACE AND NMR STUDY OF 5-(BENZYLTHIO)-1H-TETRAZOLE COMPOUND

Abstract

Tetrazoles are involved in many pharmacological agents due to the carboxylic acid bioisoster. Despite their adjacent acidity, tetrazoles are further liphofilic than the agreeing carboxylate and are ionized at physiological potential for hydrogen (pH). Tetrazoles have gotten a lot of consideration because of their wide range of claims in coordination chemistry, medicinal chemistry and pharmaceutical sciences as well as materials science, including oxygen-containing fuels. They can be used as precursors for a variety of nitrogen-containing compounds, such as triazoles and thiazoles. Because of their wide range of applications, research into the catalytic preparation of tetrazoles has piqued the interest of many people. In particular, 1-substituted tetrazole derivatives have been the subject of fundamental research due to their biological and medical applications.  5-(Benzylthio)-1H-tetrazole (5B1HT) was synthesized in this study. Powder XRD, FT-IR, FT-Raman, SEM, UV-Vis and NMR spectroscopy techniques were used to characterise it. The FT-IR, ¹H NMR and 13C-APT spectral measurements of the synthesized compound were discussed, as well as the complete assignment of the vibrational bands observed in spectra. Following full structure optimization and force field calculations based on density functional theory (DFT) at 6-311++G**, cc-pVDZ and ccpVTZ basis sets, the spectra were interpreted using normal coordinate analysis. The total energy distribution, harmonic vibrational frequencies and IR intensities were determined using optimized geometry with 6-311++G** basis sets. The novelty of this paper is to study the properties of 5-(benzylthio)-1H-tetrazole (5B1HT) compound in its pure form.