International Research Journal of Education and Technology

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. The HOMO-LUMO essentialness levels' uniqueness chooses the molecule's engine steadfastness, substance reactivity, compound nonabrasiveness, and hardness. The molecular electrostatic potential (MEP) is a critical mechanical assembly in electrophilic and nucleophilic goals affirmation.

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