Design, Vibrational and Fluorescence Spectroscopic Properties, and Molecular Docking Studies of 3-(5-Bromobenzofuran-3-ylmethyl)-5-(4-methoxyphenyl)-4H-[1,2,4]-triazole by Experimental and Density Functional Theory Methods

In this work, we have reported the spectral and several other properties of 3-(5-bromobenzofuran-3-ylmethyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazole (BBT) molecule. Primarily, the experimental and computational analyses have been conducted for this molecule and compared the results. The computational studies have been conducted by Gaussian software with the help of DFT/B3LYP/6-311++G (d, p) basis set. First, we have optimised BBT molecule to conduct the overall computational studies. The detailed computational and experimental vibrational analyses of BBT have been carried out. The electronic absorption and emission spectra of BBT have been observed in a variety of solvents with different solvent parameters like refractive index n, and dielectric constant epsilon. In solvatochromic studies, bathochromic (red) shift have observed in the absorption and emission spectra as an outcome of solute-solvent interaction due to pi -> pi* transition. The solvent correlation methods experimentally investigated for the ground and excited-state dipole moments. Along with these studies, we have also conducted Frontier Molecular Orbital (FMO) and Molecular Electrostatic Potential (MEP) analyses. Further, Molecular docking and drug likeness studies have also been performed to determine the pharmacological properties of the title molecule.

Automated summary

In this study, the spectral and other properties of the 3-(5-bromobenzofuran-3-ylmethyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazole (BBT) molecule were reported. Experimental and computational analyses were conducted and compared. The BBT molecule was optimized for overall computational studies. Vibrational analyses, electronic absorption and emission spectra, and solvatochromic studies were carried out. Frontier Molecular Orbital (FMO), Molecular Electrostatic Potential (MEP), molecular docking, and drug likeness studies were also performed.