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

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.

Automated summary

Structural, conformational, and spectroscopic investigations of methyl-eugenol were conducted theoretically at the B3LYP-6-311++G** level. The experimental IR, Raman, and UV-vis spectra were analyzed using computed quantities. Conformational analysis revealed 21 stable conformers, with only two having energies below room temperature relative to the lowest energy conformer. The effects of solvent on molecular characteristics were investigated theoretically. MEP and HOMO-LUMO analysis were performed, and barrier heights and bioactivity scores were determined. The study suggests that the molecule has three active sites with moderate bioactivity, with solvent-solute interaction dominating near the methoxy moieties.