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

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.