Topological characterization, computational, spectroscopic (FT-IR, 1H, 13C NMR) exploration, chemical reactivity analysis of 6-(3,3-dimethyl-oxiran-2-ylidene)-5,5-dimethyl-hex-3-en-2-one

The multifunctional organic molecule 6-(3, 3-dimethyl-oxiran-2-ylidene)-5, 5-dimethyl-hex-3-en-2-one has the capacity for a wide range of chemical reactivity and potential medical applications, also including antimicrobial activity, antitumor effects and reactivity in drug design. This study focuses on its synthesis, characterization and biological assessment in order to assess its medicinal potential. The compound was synthesized utilizing an improved reaction sequence and confirmed structurally by GC-MS, UV-Visible and FTIR spectroscopy. Density Functional Theory (DFT) methods with the Becke 3-parameter, Lee-Yang-parr (B3LYP) method, 6–311 + +G (d, p) basis set was used to investigate the electronic structure including HOMO-LUMO analysis, vibrational modes and molecular characteristics. Mulliken atomic charge analysis identifies the distribution of electron density among the atoms. NBO analysis revealing stabilized interactions, while Molecular Electrostatic Potential (MEP) mapping identified reactive regions. The Electron Localization Function (ELF) and Localized Orbital Locator (LOL) analyses reveals details on electron distribution. Reduced Density Gradient (RDG) analysis provided insights into bonding and non-bonding interactions. AutoDock simulations demonstrated the compound’s potential as an anticancer inhibitor. This is the first integrated computational and experimental analysis of DMO-hexenone, showing its electronic structure, spectroscopic characteristics and anticancer potential.