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Updated: Mar 31, 2026

Raman and IR Spectroelectrochemical Methods as Tools to Analyze Conjugated Organic Compounds
Published on: October 12, 2018
Infrared and Raman Spectroscopy of Eugenol, Isoeugenol, and Methyl Eugenol: Conformational Analysis and Vibrational
Babur Z Chowdhry1, John P Ryall1, Trevor J Dines2
1Faculty of Engineering & Science, University of Greenwich (Medway Campus) , Chatham Maritime, Kent ME4 4TB, U.K.
Abstract:
IR and Raman spectra of eugenol, isoeugenol and methyl eugenol have been obtained in the liquid phase. Vibrational spectroscopic results are discussed in relation to computed structures and spectra of the low energy conformations of these molecules obtained from DFT calculations at the B3LYP/cc-pVTZ level. Although computed differences in vibrational spectra for the different conformers were generally small, close examination, in conjunction with the experimental spectra, enabled conformational analysis of all three molecules. Anharmonic contributions to computed vibrational spectra were obtained from calculations of cubic and quartic force constants at the B3LYP/DZ level. This permitted the determination of the anharmonic fundamentals for comparison with the experimental IR and Raman band positions, leading to an excellent fit between calculated and experimental spectra. Band assignments were obtained in terms of potential energy distributions (ped's).
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