24 March 2017 FT-IR and DFT study of lemon peel
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Proceedings Volume 10336, Saratov Fall Meeting 2016: Optical Technologies in Biophysics and Medicine XVIII; 103360I (2017) https://doi.org/10.1117/12.2267975
Event: Saratov Fall Meeting 2016: Fourth International Symposium on Optics and Biophotonics, 2016, Saratov, Russian Federation
Abstract
Experimental FT-IR spectra of lemon peel are registered in the 650 - 3800 cm-1 range. The influence of peel artificial and natural dehydration on its vibrational spectrum is studied. The colored outer surface of lemon peel is proved not to have a significant impact on FT-IR spectrum. It is determined that only dehydration processes affect the FT-IR vibrational spectrum of the peel when a lemon is stored for 28 days under natural laboratory conditions. Polymer molecule models for dietary fibers, such as cellulose, hemicellulose, pectin, lignin, as well as hesperidin – flavonoid glycoside, and free moisture cluster are developed within the framework of DFT/B3LYP/6-31G(d) theoretical method. By implementing supramolecular approach, modeling of the vibrational FT-IR spectrum of lemon peel is carried out and its detailed theoretical interpretation is presented.
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K. V. Berezin, A. M. Likhter, I. T. Shagautdinova, M. L. Chernavina, A. V. Novoselova, "FT-IR and DFT study of lemon peel", Proc. SPIE 10336, Saratov Fall Meeting 2016: Optical Technologies in Biophysics and Medicine XVIII, 103360I (24 March 2017); doi: 10.1117/12.2267975; https://doi.org/10.1117/12.2267975
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