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

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

International Journal of Research and Scientific Innovation, 2025, vol. 12, issue 6, 862-868

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.

Date: 2025
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