Cyclopropene System: A Theoretical Investigation into Secular Determinants, π-Energy, Delocalization Energy, Wave Functions, Electron Density and Charge Density Handage K. B., Jadhav S. S., More P. R., Matere A. D., Pote P. R., Jadhav V. R.* Department of Chemistry, K. K. Wagh Art’s, Commerce and Science College, Pimpalgaon (B), 422209, Tal Niphad, Nashik, Maharashtra (India) *Corresponding Author E-mail: mevikramjadhav@gmail.com
Online Published on 13 February, 2024. Abstract In this study, we exploit the distinctive attributes of the Hückel method to gain valuable insights into the Cyclopropene system. Alongside quantifying the delocalization energy within the conjugated Cyclopropene ring framework, we employ a theoretical framework to derive secular equations, total energy values, wave functions, electron density, and charge density for the C3H3+ (cation), C3H3− (anion), and C3H3* (Radical) species. By applying the Hückel methods secular determinant, we ascertain orbital energies, electron and charge densities, thus comprehensively characterizing this stable configuration. Our approach offers an accessible means for graduate and post-graduate students to understanding the stable systems configuration analysis and associated parameters. It rests upon assumptions of local comparability such as coulomb integrals, exchange integrals, and overlap integrals. The Cyclopropene system can be thoroughly investigated through our simplified hypothetical approach, facilitating an in-depth understanding of its intrinsic electrical properties. Top Keywords Hückel method, Charge density, Cyclopropene system, Electron density, Delocalization energy. Top |