| 新的异体四氢键二聚体结构的理论研究 |
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| 引用本文： | 周艳霞,赵新,黎占亭,陈光巨,刘若庄.新的异体四氢键二聚体结构的理论研究[J].化学学报,2003,61(7):963-969. |
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| 作者姓名： | 周艳霞 赵新 黎占亭 陈光巨 刘若庄 |
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| 作者单位： | 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 |
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| 基金项目： | 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 |
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| 摘 要： | 研究了一系列由不同单位通过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位和二聚体的结构，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。
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| 关 键 词： | 二聚体 氢键 聚集体 超分子结构 |
| 修稿时间： | 2003年2月28日 |
Theoretical Study for the Structural Characteristics of Novel Quadruply Hydrogen Bonded Heterodimers |
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| ZHOU,Yan-Xia ZHAO,Xin LI,Zhan-Ting CHEN,Guang-Ju LIU,Ruo-Zhuang.Theoretical Study for the Structural Characteristics of Novel Quadruply Hydrogen Bonded Heterodimers[J].Acta Chimica Sinica,2003,61(7):963-969. |
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| Authors: | ZHOU Yan-Xia ZHAO Xin LI Zhan-Ting CHEN Guang-Ju LIU Ruo-Zhuang |
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| Institution: | Department of Chemistry, Beijing Normal University.Beijing(100875) |
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| Abstract: | 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. |
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| Keywords: | heterodimer hydrogen bond self-assembly supramolecule |
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