Raman Optical Activity of Glucose and Sorbose in Extended Wavenumber Range

0524982 - ÚOCHB 2021 RIV DE eng J - Journal Article
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
R&D Projects: 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
Institutional support: RVO:61388963
Keywords : CH stretching * density functional theory * Raman optical activity * saccharide structure * spectral modeling
OECD category: Physical chemistry
Impact factor: 3.102, year: 2020
Method of publishing: Limited access
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.
Permanent Link: http://hdl.handle.net/11104/0309194