| 醇水催化7-羟基喹啉质子迁移过程的反应机理研究 |
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| 引用本文： | 谭英雄,李来才.醇水催化7-羟基喹啉质子迁移过程的反应机理研究[J].四川师范大学学报(自然科学版),2011,34(4):556-559. |
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| 作者姓名： | 谭英雄 李来才 |
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| 作者单位： | 1. 四川师范大学生命科学学院,四川成都,610066
2. 四川师范大学化学与材料科学学院,四川成都,610066 |
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| 基金项目： | 四川省教育厅自然科学重点基金(05JY029-038-2)资助项目 |
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| 摘 要： | 用量子化学B3LYP方法在6-311G*基组水平上研究了7-羟基喹啉二水和二甲醇复合物分子间的相互作用和水助及醇助催化质子迁移反应,优化得到了反应物、过渡态和生成物的几何结构,结果表明,在水助及醇助催化质子迁移过程中,3个氢原子都参与了迁移过程,醇助催化质子迁移反应途径在甲醇溶液中的活化能垒比水助催化质子迁移反应低,在甲醇溶液中的反应比在水溶液中的反应更容易.
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| 关 键 词： | 7-羟基喹啉 密度泛函理论 质子迁移 过渡态 |
Theoretical Study on the Reaction Mechanism of Proton Transfer of 7-Hydroxyquinoline with Methanol-catalysis and Water-catalysis |
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| TAN Ying-xiong,LI Lai-cai.Theoretical Study on the Reaction Mechanism of Proton Transfer of 7-Hydroxyquinoline with Methanol-catalysis and Water-catalysis[J].Journal of Sichuan Normal University(Natural Science),2011,34(4):556-559. |
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| Authors: | TAN Ying-xiong LI Lai-cai |
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| Institution: | TAN Ying-xiong1,LI Lai-cai2(1.College of Life Science,Sichuan Normal University,Chengdu 610066,Sichuan,2.College of Chemistry and Material Science,Chengdu 610066) |
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| Abstract: | The proton transfer processes of 7-Hydroxyquinoline with methanol-catalysis and water-catalysis have been investigated by using density functional theory of quantum chemistry method at B3LYP/6-311G* level.The geometries of reactants,intermediates,transition states and products have been calculated.The results indicate that three hydragen atoms transfer in the reaction processes.The activation energy of the methanol-assisted proton transfer is lower than that of the water-assisted on.The reaction in the meth... |
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| Keywords: | 7-Hydroxyquinoline density functional theory(DFT) proton transfer transition state |
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