中文摘要：

量化学方法的密度功能的理论(DFT ) 被采用调查 8-hydroxyquinoline (8-HQ ) 的质子转移反应单体和 dimers。由学习异构化的势能曲线，最可能的反应小径被发现。8-hydroxyquinoline 的全部的精力比 quinolin-8 (1H ) 的低 -one, 而顺序在 dimers 被颠倒。调查结果解释了矛盾的试验性的现象。当时， intramolecular 质子转移的最小的反应障碍是 47.3 kJ/mol 那在里面更暗淡仅仅是 25.7 kJ/mol。因此 8-HQ 单体的质子转移反应有可观的率，是明显的，但是为比单体暗淡的 8-HQ 继续更容易。它暗示氢契约在压抑反应的激活精力起了一个重要作用。tautomerization 的机制根据理论结果被讨论。

英文摘要：

Density functional theory （DFT） of quantum chemistry method was employed to investigate proton transfer reactions of 8-hydroxyquinoline （8-HQ） monomers and dimers. By studying the potential energy curves of the isomerization, the most possible reaction pathway was found. The total energy of 8-hydroxyquinoline was lower than that of quinolin-8（1H）-one, whereas the order was reversed in dimers. The findings explained the contrary experimental phenomena. The minimum reaction barrier of intramolecular proton transfer was 47.3 kJ/mol while that in dimer was only 25.7 kJ/mol. Hence it is obvious that proton transfer reactions of 8-HQ monomer have a considerable rate but it is easier to proceed for 8-HQ dimer than monomers. It implied that the hydrogen bond played an important role in depressing the activation energy of reaction. The mechanism of the tautomerization was discussed on the basis of theoretical results.