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Relations between the Raman spectra and molecular structure of selected carotenoids: DFT study of α-carotene, β-carotene, γ-carotene and lycopeneстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 26 января 2022 г.
- Авторы: Novikov V.S., Kuzmin V.V., Darvin M.E., Lademann J., Sagitova E.A., Prokhorov K.A., Ustynyuk L.Yu, Nikolaeva G.Yu
- Журнал: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
- Том: 270
- Год издания: 2022
- Издательство: Pergamon Press Ltd.
- Местоположение издательства: United Kingdom
- Первая страница: 1
- Последняя страница: 11
- Номер статьи: 120755
- DOI: 10.1016/j.saa.2021.120755
- Аннотация: Using the density functional theory (DFT), we calculated the structures and Raman spectra of trans-isomers of α-carotene, β-carotene, γ-carotene and lycopene as well as trans-isomers of modified β-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.
- Добавил в систему: Устынюк Лейла Юрьевна