Xia Yirong, Wang Xintong, Sun Hechen, Huang Ximing
School of Food and Chemical Engineering, Shaoyang University Shaoyang 422000 China
Shanxian Central Hospital Heze 274300 China.
RSC Adv. 2021 Dec 15;11(63):39985-39993. doi: 10.1039/d1ra07769d. eCollection 2021 Dec 13.
Tea wine is a Chinese traditional alcoholic drink made by cereal and tea leaves. It is rich in tea polyphenols, caffeine, amino acids, and protons and possesses various healthcare functions. In this work, electrochemical methods, as well as density functional theory (DFT) calculations, were adopted to reveal the proton-coupled electron-transfer process of catechin in tea wine. The electrochemical results showed that the catechin preferred hydrogen-bonding with ethanol and formed molecular clusters. Thus, the direct electron-transfer process of catechin changed to proton-coupled electron transfer. This procedure reduced the energy barrier of the redox reaction and enhanced the anti-oxidative capacity. Subsequently, DFT calculations were employed to explore the bond length, bond energy, and HOMO-LUMO energy gap of catechin, which confirmed the above-mentioned mechanism. Our work offers some positive value for the scientific promotion of traditional food and a greater understanding of the health mechanisms in terms of chemistry.
茶酒是一种由谷物和茶叶制成的中国传统酒精饮料。它富含茶多酚、咖啡因、氨基酸和质子，并具有多种保健功能。在这项工作中，采用电化学方法以及密度泛函理论（DFT）计算来揭示茶酒中儿茶素的质子耦合电子转移过程。电化学结果表明，儿茶素优先与乙醇形成氢键并形成分子簇。因此，儿茶素的直接电子转移过程转变为质子耦合电子转移。这一过程降低了氧化还原反应的能垒并增强了抗氧化能力。随后，利用DFT计算来探究儿茶素的键长、键能和HOMO-LUMO能隙，这证实了上述机制。我们的工作为传统食品的科学推广以及从化学角度更深入地理解健康机制提供了一些积极的价值。
