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DFT study of Raman spectra of polyenes and ß-carotene: dependence on length of polyene chain and isomer typeстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 4 июня 2021 г.
- Авторы: Novikov V.S., Kuzmin V.V., Kuznetsov S.M., Darvin M.E., Lademann J., Sagitova E.A., Ustynyuk L.Yu, Prokhorov K.A., Nikolaeva G.Yu
- Журнал: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
- Том: 255
- Год издания: 2021
- Издательство: Pergamon Press Ltd.
- Местоположение издательства: United Kingdom
- Номер статьи: 119668
- DOI: 10.1016/j.saa.2021.119668
- Аннотация: We carried out calculations of non-resonance Raman spectra of ß-carotene and polyenes CH2=(CH-CH=)n-2CH=CH2 using the density functional theory (DFT). We revealed that the peak positions and intensities of the C-C and C=C stretching bands depend on length of the polyene chain and type of the isomer. Our experimentalnon-resonance Raman spectra of ß-carotene powder match well the DFT-simulated Raman spectrumof ß-carotene in the all-trans form. The peak positions and relative intensities of the C C and C C stretchingbands of ß-carotene turned out to be similar in the resonance and non-resonance Raman spectra. An increase inthe number of conjugated double bonds (n = 3–30) in a polyene structure results in a monotonous shift of thepositions of the most intense C-C and C=C bands towards lower wavenumbers with an increase in the bandintensities. An increase in the isomer number results in the monotonous decrease of the C C stretching band intensity for polyenes with 9, 10, 11, 15 and 24 double bonds. An increase in the isomer number inhomogeneously influences the form, position and intensity of the C-C stretching band.
- Добавил в систему: Устынюк Лейла Юрьевна