Theoretical study of the hydrogen abstraction from vitamin-E analogues. The usefulness of DFT descriptors
Theoretical study of the hydrogen abstraction from vitamin-E analogues. The usefulness of DFT descriptors
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从维生素 E 类似物中提取氢的理论研究。
DOI：
10.1007/s00894-010-0759-8
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发表时间：
2011
影响因子：
2.2
通讯作者：
S. Gutiérrez
中科院分区：
文献类型：
--
作者：
S. Gutiérrez
用B3 LYP/6-311++G（d，p）方法计算了α-生育酚类似物与甲基过氧自由基之间氢原子转移的活化能和反应能.α-生育酚类分子与甲基过氧自由基之间的两片段反应形成过程中所涉及的电荷转移的先验定性估计被用作确定抗氧化活性的预测工具。结果表明，α-生育酚类分子中杂环取代基的电子性质对活化能和反应能有很大的影响。
The activation and reaction energies governing hydrogen atom transfer between α-tocopherol analogues and methylperoxyl radical were determined using the B3LYP/6-311++G(d,p) method. An a priori qualitative estimation of the charge transfer involved in the formation process of the two-fragment reaction between α-tocopherol-like molecules and the methylperoxyl radical was used as a predictive tool to determine antioxidant activity. Consistency between the energetic data and reactivity criterion was nicely reached indicating that the electronic nature of the substituents in the heterocyclic ring in α-tocopherol-like molecules strongly influences the activation and reaction energies.