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Electro-Chemical and Spectroscopic Properties of Trans-4-Methoxycinnamic Molecule: A DFT Study

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  • Sunil Kumar Mishra

    (Department of Chemistry, M. L. K. P. G. College, Balrampur (U.P.) INDIA)

Abstract

This study investigates the structural, electronic, and vibrational properties of trans-4-methoxycinnamic acid using Density Functional Theory (DFT). The molecule’s optimized geometry, analyzed with the B3LYP functional and 6-311G(d,p) basis set, reveals a planar, conjugated structure with significant stability and delocalized π-electrons. Key electronic properties, including the HOMO-LUMO energy gap (4.2885 eV), chemical descriptors, and frontier molecular orbitals, highlight its suitability for optoelectronic and UV-absorbing applications. Vibrational analysis through IR and Raman spectra confirms the presence of characteristic functional groups and strong intramolecular interactions. Mulliken atomic charge distribution emphasizes the role of electron-dense regions in enhancing polarizability and dipole moment. These findings underline the molecule’s potential for advanced applications in photochemistry, UV protection, and non-linear optical materials.

Suggested Citation

  • Sunil Kumar Mishra, 2025. "Electro-Chemical and Spectroscopic Properties of Trans-4-Methoxycinnamic Molecule: A DFT Study," International Journal of Research and Scientific Innovation, International Journal of Research and Scientific Innovation (IJRSI), vol. 12(6), pages 862-868, June.
    • Handle: RePEc:bjc:journl:v:12:y:2025:i:6:p:862-868
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