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In situ analysis of chiral components of pichtae essential oil by means of ROA spectroscopy: experimental and theoretical Raman and ROA spectra of bornyl acetate
Author(s) -
ChruszczLipska Katarzyna,
Blanch Ewan W.
Publication year - 2012
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.3033
Subject(s) - raman spectroscopy , conformational isomerism , raman optical activity , chemistry , density functional theory , analytical chemistry (journal) , basis set , essential oil , enantiomer , spectroscopy , in situ , spectral line , computational chemistry , molecule , stereochemistry , organic chemistry , chromatography , physics , optics , quantum mechanics , astronomy
In this paper, a novel approach to analyze in situ (−)‐bornyl acetate (BA) in pichtae essential oil (Siberian fir needle oil, Abies sibirica oil) by means of Raman optical activity (ROA) is reported. As part of this approach, a conformational study in the gas phase of (+)‐ and (−)‐BA has been carried out, predicting the presence of three conformers for each enantiomer at 298.15 K. The structures of these conformers were optimized with density functional theory with the Becke 3LYP functional and 6–311 + + g** basis set. Subsequently, the Raman and ROA spectra were simulated in order to compare them with the experimentally measured spectra of the neat enantiomers of BA. Finally, the combination of Raman and ROA spectroscopy as well as DFT calculations was successfully applied not only for the detection of BA but also for the determination of the specific enantiomer of BA present in the investigated pichtae essential oil samples. Thus, the ROA technique described here has the potential to be used as a fast and easy commercial method to control the quality of essential oils. Copyright © 2011 John Wiley & Sons, Ltd.