首页|Relations between the Raman spectra and molecular structure of selected carotenoids: DFT study of alpha-carotene, beta-carotene, gamma-carotene and lycopene
Relations between the Raman spectra and molecular structure of selected carotenoids: DFT study of alpha-carotene, beta-carotene, gamma-carotene and lycopene
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NSTL
Elsevier
Using the density functional theory (DFT), we calculated the structures and Raman spectra of trans-isomers of alpha-carotene, beta-carotene, gamma-carotene and lycopene as well as trans-isomers of modified beta-carotene and lycopene molecules with substituted end or/and side groups. The DFT calculations showed that the position of the C=C stretching band depends mainly on the number of conjugated C=C bonds and decreases with an increase in the conjugation length. The weak dependence of the position of the C=C stretching band on the structure of the carotenoid side and end groups suggests that this band can be used to evaluate the conjugation length for trans-isomers of various molecules containing polyene chains. The C-C stretching band shifts towards lower wavenumbers with growth of the conjugation length or masses of the end groups and to higher wavenumbers in the presence of the side CH3 groups. The intensities of the C-C and C=C stretching bands are enhanced with growth of the conjugation length or masses of the end groups. The presence of the side CH3 groups results in bending of the carotenoid backbone, splitting and dumping of intensities of the C-C and C=C stretching bands. (C) 2021 Elsevier B.V. All rights reserved.
NSTL
Elsevier
