基于双嘧啶和双巴比妥酸的氢键组装体的理论研究

Theoretical Studies on the Hydrogen Bonding Assemblies Based on Bispyrimidine and Bisbarbituric Acid

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.

AMI method was used to optimize the molecular structure of bispyrimidine, bisbarbituric acid and the entity formed from bispyrimidine and bisbarbituric acid in a 1:1 molecular ratio through multiple inter -molecular hydrogen bonds. Hydrogen bonding energy was obtained. On the basis of above geometry, the INDO - CI method was used to calculate and discuss the UV - vis spectra of the three molecules. The results are in good agreement with experimental ones. It is concluded that multiple hydrogen bonds lead to the formation of new supramolecular aggregates. The interaction principles of hydrogen bonds in the format procession of supramolecular aggregates are also discussed.