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Experimental IR, Raman, and UV-Vis Spectra DFT Structural and Conformational Studies: Bioactivity and Solvent Effect on Molecular Properties of Methyl-Eugenol

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dc.contributor.authorYadav, Rohit Kumar
dc.contributor.authorYadav, Bhoopendra
dc.contributor.authorYadav, R.A.
dc.contributor.authorKostova, Irena
dc.date.accessioned2025-02-28T06:31:57Z
dc.date.available2025-02-28T06:31:57Z
dc.date.issued2023
dc.description.abstractHighlights: What are the main findings? The ME molecule has 21 stable configurations. For all the tops (except =CH2), the barrier heights are of the same order, while the =CH2 top has a barrier height one order of magnitude higher. Like estragole and eugenol, ME also has the same Fermi doublets for the following modes: νs(–CH2) and 2 (Formula presented.) βs(–CH2); νs(CH3) and 2 (Formula presented.) δs(CH3). The ME molecule has three active sites. Vibrational analysis suggests that the solvents affect the internal modes of both OCH3 moieties strongly. What is the implication of the main finding? The methyl-eugenol molecule could be a good choice for the pharmacological applications The OCH3 moieties of methyl-eugenol play significant role in interaction with other molecules. Structural, conformational, and spectroscopic investigations of methyl-eugenol were made theoretically at the B3LYP-6-311++G**level. Experimental IR, Raman, and UV-vis spectra were investigated and analyzed in light of the computed quantities. Conformational analysis was carried out with the help of total energy vs. dihedral angle curves for different tops, yielding 21 stable conformers, out of which only two have energies below the room temperature relative to the lowest energy conformer. The effect of the solvent on different molecular characteristics was investigated theoretically. MEP and HOMO-LUMO analysis were carried out and barrier heights and bioactivity scores were determined. The present investigation suggests that the molecule has three active sites with moderate bioactivity. The solvent–solute interaction is found to be dominant in the vicinity of the methoxy moieties. © 2023 by the authors.
dc.identifier.doihttps://doi.org/10.3390/molecules28145409
dc.identifier.issn14203049
dc.identifier.urihttps://dl.bhu.ac.in/ir/handle/123456789/59897
dc.publisherMultidisciplinary Digital Publishing Institute (MDPI)
dc.subjectbarrier heights
dc.subjectbioactivity
dc.subjectconformational and vibrational studies
dc.subjectHOMO-LUMO analysis
dc.subjectIR
dc.subjectMEP
dc.subjectRaman and UV-vis spectra
dc.subjectstructural
dc.titleExperimental IR, Raman, and UV-Vis Spectra DFT Structural and Conformational Studies: Bioactivity and Solvent Effect on Molecular Properties of Methyl-Eugenol
dc.typeArticle
dspace.entity.typePublication
journal.titleMolecules
journalvolume.identifier.volume28

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