白酒贮存过程中主要成分间氢键相互作用的量子化学计算

doi:10.7506/spkx1002-6630-20200531-375

食品科学 ›› 2021, Vol. 42 ›› Issue (12): 45-51.doi: 10.7506/spkx1002-6630-20200531-375

白酒贮存过程中主要成分间氢键相互作用的量子化学计算

黄张君，张文华，曾运航，石碧，王松涛，沈才洪

（1.四川大学轻工科学与工程学院，四川成都 610065；2.国家固态酿造工程技术研究中心，四川泸州 646000；3.泸州老窖股份有限公司，四川泸州 646000）

出版日期:2021-06-25 发布日期:2021-06-29
基金资助:
国家固态酿造工程技术研究中心基金项目（K2019-243）；四川大学技术开发项目（19H0393）

Quantum Chemistry Calculation of Hydrogen Bond Interactions between Major Compounds in Baijiu during Storage

HUANG Zhangjun, ZHANG Wenhua, ZENG Yunhang, SHI Bi, WANG Songtao, SHEN Caihong

(1. College of Biomass Science and Engineering, Sichuan University, Chengdu 610065, China; 2. National Engineering Research Center of Solid-State Brewing, Luzhou 646000, China;3. Luzhou Laojiao Co. Ltd., Luzhou 646000, China)

Online:2021-06-25 Published:2021-06-29

摘要/Abstract

摘要： 用量子化学的方法研究乙醇-水、乙醇-风味成分、水-风味成分以及乙醇-水-风味成分之间的氢键相互作用，以期更深入地认识白酒的老熟机理。用密度泛函理论计算结果表明：在乙醇、水、风味成分的二元复合物和三元复合物中，结构稳定性由高到低的排序分别为乙醇/水-酸＞乙醇/水-醇＞乙醇/水-酯，以及乙醇-水-酸＞乙醇-水-醇＞乙醇-水-酯。酸类物质的羰基氧原子和羟基氢原子能分别与乙醇、水的羟基氢原子和氧原子生成氢键，使乙醇/水-酸和乙醇-水-酸复合物形成环状结构，故结构稳定性高。这应该是白酒在贮存过程中风味成分的质量浓度呈现“酸增酯减”的原因之一，同时也是贮存可以增强酒体中氢键相互作用、减少游离分子的原因。

关键词: 白酒贮存；量子化学；风味成分；氢键；相互作用

Abstract: In this work, the hydrogen bond interactions between ethanol and water, between ethanol and flavor compounds, between water and flavor compounds, and among ethanol, water and flavor compounds were investigated by quantum chemistry calculation to provide insights into the mechanism of Baijiu aging. The results density functional theory showed that the structural stability of the binary and ternary complexes was in the decreasing order of ethanol/water-acid > ethanol/water-alcohol > ethanol/water-ester, and ethanol-water-acid > ethanol-water-alcohol > ethanol-water-ester, respectively. The carbonyl oxygen atom and hydroxyl hydrogen atom in the organic acids could form hydrogen bonds with the hydrogen atom and oxygen atom in the hydroxyl group of ethanol or water, separately, causing the ethanol/water-acid and ethanol-water-acid complexes to form ring structures and consequently improving the structural stability. This may partially explain why the flavor components of Baijiu showed an increase in acids and a decrease in esters during storage and may also explain why storage could strengthen the hydrogen bond interactions and reduce free molecules in Baijiu.

Key words: Baijiu storage; quantum chemistry; flavor compound; hydrogen bond; interaction

中图分类号:

TS261
O641

黄张君，张文华，曾运航，石碧，王松涛，沈才洪. 白酒贮存过程中主要成分间氢键相互作用的量子化学计算[J]. 食品科学, 2021, 42(12): 45-51.

HUANG Zhangjun, ZHANG Wenhua, ZENG Yunhang, SHI Bi, WANG Songtao, SHEN Caihong. Quantum Chemistry Calculation of Hydrogen Bond Interactions between Major Compounds in Baijiu during Storage[J]. FOOD SCIENCE, 2021, 42(12): 45-51.

白酒贮存过程中主要成分间氢键相互作用的量子化学计算

Quantum Chemistry Calculation of Hydrogen Bond Interactions between Major Compounds in Baijiu during Storage

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