International Research Journal of Education and Technology

The use of quantum chemical techniques to make virtual determinations in corrosion inhibition investigations has become standard practise. The electronic density and quantum chemical characteristics, including the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and HOMO-LUMO energy gap, are virtually identified. It is simple to screen the structure and activity of compound, even ones that have not yet been using computational methodology and a set of mathematical equations that can precisely reflect the chemical phenomenon under investigation. This study explains the theoretical justification and exploratory intent behind the specific evidence of nuclear structure, HOMO–LUMO gap, the molecular electrostatic potential, and mulliken charges utilising a density functional theory (DFT) system with a B3LYP/6-311++ basis set and the calculated Fukui and Parr functions have been used to locate the reactive electrophile and nucleophile centers in the molecule.

Key Words:  Density Functional Theory, HOMO-LUMO Energy Band Gap, Chemical Potential, Electrophilicity