Cation sitting in aromatic cages: ab initio computational studies on tetra methylammonium-(benzene)(n) (n=3-4) complexes
文献类型：期刊论文
| 作者 | Cheng, Jiagao; Gong, Zhen; Zhu, Weiliang ; Tang, Yun; Li, Weihua; Li, Zhong; Jiang, Hualiang
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| 刊名 | JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
 |
| 出版日期 | 2007-07 |
| 卷号 | 20期号:7页码:448-453 |
| 关键词 | cation-pi interaction nocovalent intreraction tetramethylammonium morokuma decomposition analysis |
| ISSN号 | 0894-3230 |
| DOI | 10.1002/poc.1175 |
| 文献子类 | Article |
| 英文摘要 | Quantum chemistry study was performed on interaction between tetramethylammonium (TMA) and aromatic cages by means of the MP2 method to show how TMA sits in an aromatic cage that is composed of benzenes. The MP2 calculations on TMA-(benzene)(n) complexes demonstrate that the more the benzene molecules in the aromatic cage, the stronger the binding strength between the cage and TMA. In details, the structure of TMA-(benzene)(n) (n = 1-4) complexes can be easily constructed by superimposing n TMA-benzene complexes via TMA, and the binding energies of the TMA-(benzene), complexes are the sum of the n corresponding TMA-benzene systems. For instance, the distances between the N of TMA and the plane of the benzene ring are 4.238, 4.252, 4.264 and 4.276 angstrom, respectively, for TMA-(benzene)(n) (n = 1-4) complexes, and the BSSE corrected binding energies at MP2/6-311++G** level are -8.8, -17.3, -25.8 and -34.3 kcal/mol, respectively, for TMA(benzene)(n) (n = 1-4) complexes. Thus, this study provides us useful information on how a cation interacts with an aromatic cage in terms of complex geometry and binding strength. Copyright (c) 2007 John Wiley & Sons, Ltd. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; PI INTERACTIONS ; BINDING PROTEIN ; LIGAND-BINDING ; INTERMOLECULAR INTERACTIONS ; MOLECULAR-INTERACTIONS ; POTASSIUM CHANNELS ; K+ CHANNEL ; ACETYLCHOLINE ; RECOGNITION |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000247834300003 |
| 出版者 | JOHN WILEY & SONS LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273216]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Li, Weihua |
| 作者单位 | 1.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China 2.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 3.E China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cheng, Jiagao,Gong, Zhen,Zhu, Weiliang,et al. Cation sitting in aromatic cages: ab initio computational studies on tetra methylammonium-(benzene)(n) (n=3-4) complexes[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2007,20(7):448-453. |
| APA | Cheng, Jiagao.,Gong, Zhen.,Zhu, Weiliang.,Tang, Yun.,Li, Weihua.,...&Jiang, Hualiang.(2007).Cation sitting in aromatic cages: ab initio computational studies on tetra methylammonium-(benzene)(n) (n=3-4) complexes.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,20(7),448-453. |
| MLA | Cheng, Jiagao,et al."Cation sitting in aromatic cages: ab initio computational studies on tetra methylammonium-(benzene)(n) (n=3-4) complexes".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 20.7(2007):448-453. |
入库方式： OAI收割
来源：上海药物研究所
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