Palanimurugan, S. Jeyavijayan
2021
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Journal
Rasayan Journal of Chemistry
Abstract
The vibrational spectra for 4-hydroxy-3-methylbenzoic acid (HMBA) were recorded using FT-Raman (3600–100 cm-1) as well as FTIR (4000-400 cm-1) spectroscopies and the assignment of normal modes of the molecule was subsequently established by total energy distributions (TEDs). The density functional theory (DFT) calculations have been performed and compared through the wavenumbers of the observed results. The slight changes among the observed and computed wavenumbers indicate the ability of the computational method used in this study. The HOMO-LUMO charge-transfer interactions of the molecule which are the key factor for biological activity have been discussed. Further, the electronic properties of the molecule have been examined by Mulliken’s charge and molecular electrostatic potential (MEP) studies.