Benzene System: A Theoretical Exploration of its Secular Determinant, π-Energy, Delocalization Energy, Wave Functions, Electron Density, and Charge Density

Abstract

In this work, we leveraged the unique characteristics of the Huckel strategy to obtain significant insights into the Benzene system. In addition to expressing the delocalization energy of the conjugated Benzene ring framework, we used a theoretical method to construct secular equations, energy, wave functions, electron density, and charge density for the C6H6+ (cation), C6H6- (anion), and C6H6. (radical). To determine the orbital energies, electron and charge density, and charge density of this stable configuration, we provided the secular determinant of the Huckel approach and applied it to the Benzene system. Our method makes it simple for graduate and post-graduate students to comprehend the complexities of stable configuration analysis and its related parameters since it is based on the assumptions of local comparabilities, such as coulomb integrals, exchange integrals, and overlap integrals. The Benzene system may be studied, and its underlying electrical characteristics can be understood using our straightforward, hypothetical approach.