Exploring the Structural and Electronic Features of Quinethazone Using DFT

A comprehensive quantum chemical analysis of the Quinethazone molecule was carried out using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The molecular geometry was optimized to determine the most stable structure and its corresponding minimum energy. Key structural parameters, including bond lengths and bond angles, were analyzed to characterize the internal geometry of the molecule. Additionally, electronic descriptors such as—the dipole moment and molecular symmetry were evaluated to assess its polarity and spatial configuration. Frontier molecular orbitals (FMOs-HOMO and LUMO) were examined to elucidate the electronic distribution and potential sites of reactivity. Global reactivity parameters such as—chemical potential, hardness, softness, and electrophilicity index—were calculated to gain further insight into the molecule’s chemical behavior. The molecular electrostatic potential (MEP) surface was also generated to visualize charge distribution and identify electrophilic and nucleophilic regions. These results contribute to a detailed understanding of the structural and electronic properties of Quinethazone.