Raman Optical Activity of Glucose and Sorbose in Extended Wavenumber Range

0524982 - ÚOCHB 2021 RIV DE eng J - Článek v odborném periodiku
Palivec, Vladimír - Michal, P. - Kapitán, J. - Martinez-Seara, Hector - Bouř, Petr
Raman Optical Activity of Glucose and Sorbose in Extended Wavenumber Range.
ChemPhysChem. Roč. 21, č. 12 (2020), s. 1272-1279. ISSN 1439-4235. E-ISSN 1439-7641
Grant CEP: GA ČR(CZ) GA18-05770S; GA ČR(CZ) GA19-19561S; GA MŠMT(CZ) LTC17012; GA MŠMT(CZ) EF16_019/0000729; GA ČR(CZ) GA20-10144S
Institucionální podpora: RVO:61388963
Klíčová slova: CH stretching * density functional theory * Raman optical activity * saccharide structure * spectral modeling
Obor OECD: Physical chemistry
Impakt faktor: 3.102, rok: 2020
Způsob publikování: Omezený přístup
https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cphc.202000261

Raman optical activity (ROA) is pursued as a promising method for structural analyses of sugars in aqueous solutions. In the present study, experimental Raman and ROA spectra of glucose and sorbose obtained in an extended range (50–4000 cm−1) are interpreted using molecular dynamics and density functional theory, with the emphasis on CH stretching modes. A reasonable theoretical basis for spectral interpretation was obtained already at the harmonic level. Anharmonic corrections led to minor shifts of band positions (up to 25 cm−1) below 2000 cm−1, while the CH stretching bands shifted more, by ∼180 cm−1, and better reproduced the experiment. However, the anharmonicities could be included on a relatively low approximation level only, and they did not always improve the harmonic band shapes. The dependence on the structure and conformation shows that the CH stretching ROA spectral pattern is a sensitive marker useful in saccharide structure studies.
Trvalý link: http://hdl.handle.net/11104/0309194