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用AMI方法对双嘧啶和双巴比妥酸以及二者以1:1的摩尔比通过分子间多重氢键自组织形成的二体进行了几何构型优化,得到氢键键能.并在此基础上用INDO-CI方法讨论了三者的UV-vis光谱,结果与实验值符合得很好,证实了多重氢键导致新的超分子聚集体的生成,并讨论了氢键在超分子聚集体形成过程中的作用本质.
The geometries of the two pyrimidine and two barbituric acids and their self-organized double hydrogen bonds in the molar ratio of 1: 1 were determined by AMI, and the hydrogen bond energy was obtained. The UV-vis spectra of the three were discussed based on the INDO-CI method. The results are in good agreement with the experimental data. It is confirmed that multiple hydrogen bonds lead to the formation of new supramolecular aggregates and the hydrogen bonding in supramolecular aggregation Body formation process of the nature of the role.