Synthesis, Physiochemical Characterization and Biological Investigation with Quantum Chemical Computations of Benzotriazole Salicylate

Abstract

In the present work a new organic single crystal Benzotriazole (BTSA) was synthesized and fully characterized by means of single crystal XRD, FT-IR, FT-Raman and UV-visible spectroscopic techniques. Single-crystal X-ray diffraction was applied to the growing crystal to determine the cell dimensions. It has been found that the HOMO and LUMO computed energies accurately depict the characteristics of electron excitation. The TD-DFT approach was used to analyze the UV-visible spectra and study spectroscopic wavenumbers. Analysis using the quantum theory of atoms in molecules has been done to find all potential non-covalent interactions. Multiwfn has been used to visualize Electron Localization Function (ELF) and Localized Orbital Locator (LOL) to examine the molecule’s electrical characteristics. Antimicrobial activity studies indicate the compound good antibacterial and antifungal activity. The docking parameters were studied with Candida tropicalis proteins and the lowest binding energy −5.95 kcal/mol has been achieved for 6ZD2 protein.