Effect of green solvents physical, chemical, biological and bonding nature on 5-acetyl-thiophene-2-carboxylic acid by DFT and TD-DFT approach – An antiviral agent

Abstract

The density functional theory (DFT) is applied to 5-acetyl-thiophene-2-carboxylic acid (5AT2CA). To determine the optimal structure and different physical, chemical, and biological characteristics, the B3LYP technique and 6–311++G(d,p) basis set are employed. The binding energies and ellipticity are determined using the atoms in molecules theory (AIM). NBO analysis is used to study the exchanges between the contributor and receiver by energies. By utilizing HOMO-LUMO values and important electronic parameters, stability is determined. The molecular electrostatic potential (MEP) and Fukui function from Mulliken charges are used to determine the reactive regions of the molecule. The TD-DFT technique obtains the electronic transition using UV–Vis spectrum with various solvents. NLO studies were carried out on this molecule. Studies of temperature effect on 5AT2CA are done by thermodynamic parameters. Drug-likeness and molecular docking tests are used to evaluate the bioactivity and antiviral properties.