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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

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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

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dc.contributor.author Chruszcz-Lipska, Katarzyna [SAP11018549] pl
dc.contributor.author Blanch, Ewan W. pl
dc.date.accessioned 2015-09-03T06:44:49Z
dc.date.available 2015-09-03T06:44:49Z
dc.date.issued 2012 pl
dc.identifier.issn 0377-0486 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/15312
dc.language eng pl
dc.title 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 pl
dc.type JournalArticle pl
dc.description.physical 286-293 pl
dc.description.additional Katarzyna Chruszcz-Lipska - Zakład Fizyki Chemicznej UJ pl
dc.abstract.en 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. pl
dc.subject.en bornyl acetate pl
dc.subject.en ROA pl
dc.subject.en pichtae essential oil pl
dc.subject.en quantum chemical calculations pl
dc.subject.en Raman pl
dc.description.volume 43 pl
dc.description.number 2 pl
dc.description.points 35 pl
dc.identifier.doi 10.1002/jrs.3033 pl
dc.identifier.eissn 1097-4555 pl
dc.title.journal Journal of Raman Spectroscopy pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Fizyki Chemicznej pl
dc.subtype Article pl
dc.rights.original bez licencji pl
.pointsMNiSW [2012 A]: 35


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