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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
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
