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利用半经验ＡＭ１方法计算了基态与第一激发态７－羟基喹啉的两种异构体及其与甲醇等溶济分子形成１：２桥式氢键化合物的结构与稳定性。在基态，烯醇式结构比酮式结构稳定；而在第一激发态酮式比烯醇式稳定。１：２桥式氢键的形成使得酮式能量降低比烯醇式多。烯醇式１：２桥式氢键化合物呈交叉式结构，酮式１：２桥式氢键化合物呈折叠式结构，激发态的形成对氢键结构影响不大。在７－羟基喹啉羟基（或羰基）的邻位和间位引入取代基后，对喹啉环和桥式氢键结构的影响均不明显。
The semiempirical AM1 method was used to calculate the structure and stability of the two isomers of the ground state and the first excited state 7-hydroxyquinoline and its formation of a 1: 2 bridged hydrogen bond with the solvent molecule such as methanol. In the ground state, the enol structure is more stable than the keto structure, while the ketones are more stable than the enol at the first excited state. The formation of 1: 2 bridging hydrogen bonds leads to more ketonic energy reduction than the enol-type. The enol type 1: 2 bridged hydrogen bond compounds showed a cross structure. The keto 1: 2 bridged hydrogen bond compounds showed a folded structure, and the formation of excited states had little effect on the hydrogen bond structure. In the 7-hydroxyquinoline hydroxy (or carbonyl) ortho and meta position after the introduction of substituents, the quinoline ring and bridge hydrogen bond structure are not obvious.