Importance of solvent roles in molecular, electronic and dynamical properties, thermodynamic quantities, Mulliken charges, reactive analysis and molecular docking of 2-Bromo-1H-imidazole-4,5-dicarbonitrile

Abstract

The 2-Bromo-1H-imidazole-4,5-dicarbonitrile (2B1HID) molecule is studied by quantum mechanical and vibrational spectroscopic methods. Atoms In Molecules (AIM) was carried out to find the topological studies and know the type of bonding present in it. The calculations of NBO studies are used to determine the solidity. By HOMO and LUMO analysis various chemical parameters and band gaps were determined. The TD-DFT approach is used with the help of simulated UV–Vis with various solvents to know the electronic transition. Explanation of the Fukui function and studies of Molecular Electrostatic Potential demonstrate the molecule's bioactive nature and reactive areas. NLO studies were carried out to find Non-linear applications of the molecule. Thermodynamic studies confirm that this molecule’s important parameters increase with an increase in temperature. By using drug-likeness, the drug characters of the molecule are obtained. By molecular docking, the target protein and the ligand reactions were examined.