Raman Optical Activity of Glucose and Sorbose in Extended Wavenumber Range

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00524982" target="_blank" >RIV/61388963:_____/20:00524982 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15310/20:73601072

Výsledek na webu

<a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cphc.202000261" target="_blank" >https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cphc.202000261</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cphc.202000261" target="_blank" >10.1002/cphc.202000261</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Raman Optical Activity of Glucose and Sorbose in Extended Wavenumber Range

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Raman Optical Activity of Glucose and Sorbose in Extended Wavenumber Range

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

ChemPhysChem

ISSN

1439-4235

e-ISSN

—

Svazek periodika

21

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

8

Strana od-do

1272-1279

Kód UT WoS článku

000535052800001

EID výsledku v databázi Scopus

2-s2.0-85085570971