Vol. 7, Issue 1, Part A (2025)

This study provides an in-depth theoretical examination of electron density distribution within organic molecules, a fundamental factor influencing molecular structure, reactivity, and intermolecular interactions. Electron density, which dictates the spatial probability of electron presence, is pivotal in determining key molecular properties such as bonding characteristics, dipole moments, and polarizability. Employing quantum mechanical principles, specifically density functional theory (DFT) with the B3LYP functional and 6-31G(d,p) basis set, we conducted precise analyses of electron density across a diverse set of organic compounds, including alkanes, alcohols, aromatic hydrocarbons, carbonyl compounds, and heterocycles. Advanced computational techniques, enriched datasets, and sophisticated visualization tools, such as Laplacian maps and electrostatic potential surfaces, were utilized to elucidate how electron density variations correlate with molecular behavior. The study integrates machine learning models to enhance predictive accuracy of electron density trends, offering novel insights into molecular interactions. The findings reveal distinct electron density patterns, localized in polar molecules like formaldehyde and delocalized in aromatic systems like benzene, directly impacting reactivity and stability. These results advance the field of computational chemistry by providing a robust framework for understanding molecular properties at a quantum level. Furthermore, the insights gained lay a solid foundation for future research in organic synthesis, molecular design, and material science, facilitating the development of innovative compounds and materials with tailored properties.