| Theoretical studies on cation-π interactions (I)——Density-functional theory investigation on the configurations and interaction for ammonium cation-benzene complex |
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| 作者姓名： | 蒋华良 朱维良 谭小健 顾健德 陈建忠 林茂伟 陈凯先 嵇汝运 |
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| 作者单位： | State Key Laboratory of Drug Research，Shanghai Institute of Materia Medica，Shanghai 200031，China |
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| 基金项目： | Projectsupportedbythe“86 3”HighTechnologyProgramofChina (GrantNo .86 3 10 3 0 4 01)andtheNationalNaturalScienceFoundationofChina (GrantNo .2 94 0 30 2 7) |
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| 摘 要： | Ｎｏｎｃｏｖａｌｅｎｔｉｎｔｅｒａｃｔｉｏｎｓｐｌａｙａｄｏｍｉｎａｎｔｒｏｌｅｉｎｄｅｔｅｒｍｉｎｉｎｇｔｈｅｓｔｒｕｃｔｕｒｅｓａｎｄｆｕｎｃｔｉｏｎｓｆｏｒｂｉｏｌｏｇｉｃａｌｍａｃｒｏｍｏｌｅｃｕｌｅｓ.Ｆｏｒｅｘａｍｐｌｅ,ｌｉｇａｎｄｒｅｃｅｐｔｏｒｉｎｔｅｒａｃｔｉｏｎ,ｅｎｚｙｍｅｓｕｂｓｔｒａｔｅｂｉｎｄｉｎｇａｎｄａｎｔｉｇｅｎａｎｔｉｂｏｄｙｒｅｃｏｇｎｉｔｉｏｎａｒｅａｌｌｒｅｌａｔｅｄｔｏｔｈｅｎｏｎｃｏｖａｌｅｎｔｉｎｔｅｒａｃｔｉｏｎｓ[1].Ｃｏｍｐａｒｅｄｔｏｔｈｅｍ…
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| 关 键 词： | cation π interaction hydrogen bond ammonium cation|benzene complex quantum chemistry densi| ty|functional theory (DFT). |
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