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Tobacco alkaloids analyzed by Raman spectroscopy and DFT calculations
Author(s) -
Baranska M.,
Dobrowolski J. Cz.,
Kaczor A.,
ChruszczLipska K.,
Gorz K.,
Rygula A.
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.3127
Subject(s) - raman spectroscopy , chemistry , density functional theory , anabasine , nicotine , spectroscopy , tobacco product , raman scattering , computational chemistry , analytical chemistry (journal) , alkaloid , stereochemistry , organic chemistry , optics , physics , medicine , environmental health , quantum mechanics , neuroscience , biology
The tobacco alkaloids: nicotine, nornicotine, cotinine, anabasine, their protonated forms, and salts were analyzed by means of Raman spectroscopy supported by the density functional theory/B3LYP/aug‐cc‐pVDZ calculations. The analyses were performed based on Raman marker bands of neutral, monoprotonated, and diprotonated forms of tobacco alkaloids because in different surroundings various forms have been suggested to either dominate or to coexist. The form and distribution of nicotine directly in a plant and in phytopharmaceutical products were investigated by in situ Raman mapping. For the first time, the Raman optical activity spectrum of (−)‐nicotine in aqueous solution was measured and interpreted by means of the density functional theory calculations. The study provides a clear evidence that Raman spectroscopy techniques are powerful in efficient quality control and forensic and bioanalytical analyses of tobacco alkaloids. Copyright © 2012 John Wiley & Sons, Ltd.