Theoretical studies on cation-pi interactions (I) - Density-functional theory investigation on the configurations and interaction for ammonium cation-benzene complex
文献类型：期刊论文
| 作者 | Jiang, HL ; Zhu, WL; Tan, XJ; Gu, JD; Chen, JZ; Lin, MW; Chen, KX; Ji, RY
|
| 刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY
 |
| 出版日期 | 1998-10 |
| 卷号 | 41期号:5页码:535-542 |
| 关键词 | cation-pi interaction hydrogen bond ammonium cation benzene complex quantum chemistry density-functional theory (DFT) |
| ISSN号 | 1006-9291 |
| DOI | 10.1007/BF02882808 |
| 文献子类 | Article |
| 英文摘要 | Density-functional theory (DFT) approach of B3LYP/6-31G* has been employed to calculate the six possible configurations of ammonium cation-benzene complex (NH4+-C6H6) The calculation result released that the asymmetrical configuration of this complex with two hydrogen atoms pointing to the benzene ring was the most stable structure. Structural characteristics, molecular interaction fashion and thermodynamic parameters indicated that NH4+ was bound to benzene through hydrogen bonding interaction. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000076532000012 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274804]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Chen, KX |
| 作者单位 | Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Jiang, HL,Zhu, WL,Tan, XJ,et al. Theoretical studies on cation-pi interactions (I) - Density-functional theory investigation on the configurations and interaction for ammonium cation-benzene complex[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,1998,41(5):535-542. |
| APA | Jiang, HL.,Zhu, WL.,Tan, XJ.,Gu, JD.,Chen, JZ.,...&Ji, RY.(1998).Theoretical studies on cation-pi interactions (I) - Density-functional theory investigation on the configurations and interaction for ammonium cation-benzene complex.SCIENCE IN CHINA SERIES B-CHEMISTRY,41(5),535-542. |
| MLA | Jiang, HL,et al."Theoretical studies on cation-pi interactions (I) - Density-functional theory investigation on the configurations and interaction for ammonium cation-benzene complex".SCIENCE IN CHINA SERIES B-CHEMISTRY 41.5(1998):535-542. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。