Vibrational (FT-IR, Raman) analysis of tea catechins based on both theoretical calculations and experiments

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.