大蒜素在正戊烷和乙醇中的分解动力学研究.pdf

现代食品科技 Modern Food Science and Technology 2013, Vol.29, No.11 大蒜素在正戊烷和乙醇中的分解动力学研究 周华，李文清，晏日安，黄雪松，欧仕益 （暨南大学理工学院食品科学与工程系，广东广州 510632） 摘要：研究了大蒜素在正戊烷、乙醇溶剂中的分解动力学过程，拟合得到了动力学参数：大蒜素在正戊烷、乙醇溶剂中的分解活 5 6 化能分别为56.0、72.0 kJ/mol，指前因子分别为9.2×10 、1.5×10 。采用B LYP 方法，在6-31+G(d，p)基组下计算了大蒜素与正戊烷、 3 乙醇的相互作用能分别为1.12、31.18 kJ/mol，说明大蒜素与乙醇分子间存在较强的相互作用；采用自然键轨道理论分析了以乙醇为 溶剂的体系中电子供体(Donor)轨道、电子受体(Acceptor)轨道以及它们之间相互作用的稳定化能，结果表明大蒜素分子中的氧原子的 孤对电子O(13)对乙醇分子的羟基（O(21)-H(20) ）的反键轨道稳定化能为45.45 kJ/mol，说明大蒜素与乙醇分子产生较强的氢键作用， 分散了大蒜素分子中的氧原子上的负电荷，导致分子内质子转移能量升高，因而大蒜素在乙醇中具有更高热稳定性。 关键词：大蒜素；动力学；大蒜；活化能 文章篇号：1673-9078(2013)11-259 1-2594 Decomposition Kinetics of Allicin in Pentane and Ethanol ZHOU Hua, LI Wen-qing, YAN Ri-an, HUANG Xue-song, OU Shi-yi (Department of Food Science and Engineering, Jinan University, Guangzhou 510632, China) Abstract: The kinetic parameters for decomp osition of allicin in pentane or ethanol were determined. The activation energies and 5 6 pre-exponential factors were separately 56.0 kJ/mol and 9.2×10 in pentane as well as 72.0 kJ/mol and 1.5×10 in ethanol. The intermolecular interaction energy between allicin and solvent was calculated by density functional theory (DFT) at the B3LYP/6-31+G(d+P) leve1. The results showed that the intermolecular interaction energy between allicin and ethanol (31.18 kJ/mol) was higher than that between allicin and pentane (1.12 kJ/mol). Natural orbital theory (NBO) analysis showed that the anti-bonding orbital stabilization energy between the lone pairs of O (13) in allicin and hydroxyl (O(21)-H(20)) in ethanol molecul