新的异体四氢键二聚体结构的理论研究  

Theoretical Study for the Structural Characteristics of Novel Quadruply Hydrogen Bonded Heterodimers

作　　者：周艳霞[1] 赵新[2] 黎占亭[2] 陈光巨[1] 刘若庄[1] 

机构地区：[1]北京师范大学化学系,北京100875 [2]中国科学院上海有机化学研究所,上海200032

出　　处：《化学学报》2003年第7期963-969,共7页Acta Chimica Sinica

基　　金：国家自然科学基金(Nos.20271009;20231010;20172069;29992590-1);国家重点基础研究发展计划(No.G2000078100);教育部重点基金

摘　　要：研究了一系列由不同单体通过DAAD-ADDA方式结合的新的异体二聚体体系.运用密度泛函B31YP方法在3-21g水平上完全优化了单体和二聚体的结构,通过对体系的结构特征、能量、相互作用能的分析研究,证实了这类新的超分子聚集体可通过四重氢键自组装形成.A novel series of complementary DAAD-ADDA quadruply hydrogen bonded heterodimers has been designed and studied theoretically.. The structures of both the monomers and the heterodimers were completely optimized by using density function B3LYP/3-21g method. The structural characteristics, energies and interaction energies of the new systems were analyzed. The results show that the quadruple hydrogen bonds lead to the formation of new supramolecular aggregates.

关 键 词：异体二聚体 结构 理论研究 氢键 超分子体系 自组装 

分 类 号：O631[理学—高分子化学]