Vibrational (FT-IR, Raman) analysis of tea catechins based on both theoretical calculations and experiments.
Density functional theory
FT-IR
Raman spectra
Tea catechins
Journal
Biophysical chemistry
ISSN: 1873-4200
Titre abrégé: Biophys Chem
Pays: Netherlands
ID NLM: 0403171
Informations de publication
Date de publication:
01 2020
01 2020
Historique:
received:
11
07
2019
revised:
10
11
2019
accepted:
12
11
2019
pubmed:
23
11
2019
medline:
17
1
2020
entrez:
23
11
2019
Statut:
ppublish
Résumé
Structural investigations, based on density functional theory (DFT) calculations, are performed on tea catechins, including 4-aminobutyric acid (GABA), L-theanine (Thea), caffeine (CAF), theobromine (TB), theophylline (TP), catechin (C), epicatechin (EC), gallocatechin (GC), epigallocatechin (EGC), catechin gallate (CG), epicatechin gallate (ECG), gallocatechin gallate (GCG) and epigallocatechin gallate (EGCG). With an identified lowest energy conformer of investigated molecules, FTIR and FT-Raman spectra have been assigned according to DFT calculations in the way of B3LYP/6-31 + G (d, p). Normal spectra of these catechin powders are also measured by Raman spectrometers. There is a kind of everlasting correlation between experimental results and theoretical data. And our research has also obtained a clear evidence for reliable assignments of vibrational bands, bringing great feasibility to the rapid tea catechin detection.
Identifiants
pubmed: 31756664
pii: S0301-4622(19)30301-1
doi: 10.1016/j.bpc.2019.106282
pii:
doi:
Substances chimiques
Tea
0
gallocatechin gallate
0C056HB16M
catechin gallate
78OW2GLG8Q
Catechin
8R1V1STN48
epicatechin gallate
92587OVD8Z
epigallocatechin gallate
BQM438CTEL
gallocatechol
HEJ6575V1X
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
106282Informations de copyright
Copyright © 2019 Elsevier B.V. All rights reserved.