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@article{181873,
        author = {Sunil Kumar Mishra},
        title = {Theoretical Investigation of trans-3-Methyl-2-hexenoic Acid: A DFT Approach to Structure and Spectroscopy},
        journal = {International Journal of Innovative Research in Technology},
        year = {2025},
        volume = {12},
        number = {2},
        pages = {171-175},
        issn = {2349-6002},
        url = {https://ijirt.org/article?manuscript=181873},
        abstract = {This study investigates the structural, electronic, and spectroscopic properties of trans-3-Methyl-2-hexenoic acid using Density Functional Theory (DFT). The geometry optimization was performed with the B3LYP functional and 6-311G(d,p) basis set, revealing key structural parameters such as bond lengths and angles characteristic of its conjugated double bond and carboxylic acid moieties. Frontier molecular orbital analysis showed a HOMO-LUMO energy gap of 5.9910 eV, indicating a balance between reactivity and stability. Mulliken charge analysis identified significant negative and positive charges on oxygen (-0.612 e) and hydroxyl hydrogen (+0.421 e), respectively, providing insights into the molecule's reactivity and potential interaction sites. Spectroscopic properties were analyzed using IR and Raman spectra, validating the theoretical results with experimental data. These findings underscore the molecule’s versatility as a synthetic intermediate and its potential applications in organic synthesis, materials science, and bioactive compound development.},
        keywords = {Density Functional Theory, HOMO-LUMO analysis, Mulliken charge distribution, IR spectroscopy, Raman spectroscopy.},
        month = {June},
        }