Theoretical studies on cation-pi interactions II. Density-functional theory investigation on the configurations of and interactions in ammonium cation-bibenzene complexes
文献类型：期刊论文
| 作者 | Zhu, WL ; Jiang, HL; Tan, XJ; Chen, JZ; Zhai, YF; Gu, JD; Lin, MW; Chen, KX; Ji, RY; Cao, Y
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| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 1999 |
| 卷号 | 57期号:8页码:852-859 |
| 关键词 | cation-pi interaction ammonium cation-bibenzene complex hydrogen bond quantum chemistry density-functional theory (DFT) |
| ISSN号 | 0567-7351 |
| 文献子类 | Article |
| 英文摘要 | Density - functional theory (DFT) B3LYP/6 - 31G* approach has been employed to calculate the possible configurations of ammonium - bibenzene (C6H6... NH4+... C6H6) complex. The calculation results indicate that the most stable structure of the complex is the configuration where the ammonium cation located between two benzenes with two hydrogen atoms pointing to each benzene ring. The calculated IR spectrum shows that the geometry is reasonable. The bond length, total atomic charges, the coefficient of the molecularorbital, frontier orbital energys, and Mullicken bonding population of the complex indicate that the binding between the ammonium and two benzenes involved the s - pi interaction between hydrogens of ammonium and the carbon atoms of benzenes near to the hydrogens of ammonium, with electron transfer occured from the two benzene rings to ammonium, forminmg a charge transfer complex. The calculated results also imply that, similar to that of the ammonium cation - benzene complex, the interaction characteristic of the ammonium cation - bibenzene complex is a typical hydrogen bond. The calculated thermodynamic parameters demonstrate this feature. The normal mode analysis of the predicted vibrational frequency shows that the characteristic vibration mode of the complex is located at about 230 cm(-1), correspondeding to the back and forth vibration of the ammonium cation paralleled to the bezene rings. |
| WOS关键词 | RNA |
| WOS研究方向 | Chemistry |
| 语种 | 中文 |
| WOS记录号 | WOS:000082315100003 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274765]  |
| 专题 | 新药研究国家重点实验室 中科院受体结构与功能重点实验室 |
| 通讯作者 | Zhu, WL |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China 2.Suzhou Univ, Dept Chem, Suzhou 215006, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, WL,Jiang, HL,Tan, XJ,et al. Theoretical studies on cation-pi interactions II. Density-functional theory investigation on the configurations of and interactions in ammonium cation-bibenzene complexes[J]. ACTA CHIMICA SINICA,1999,57(8):852-859. |
| APA | Zhu, WL.,Jiang, HL.,Tan, XJ.,Chen, JZ.,Zhai, YF.,...&Cao, Y.(1999).Theoretical studies on cation-pi interactions II. Density-functional theory investigation on the configurations of and interactions in ammonium cation-bibenzene complexes.ACTA CHIMICA SINICA,57(8),852-859. |
| MLA | Zhu, WL,et al."Theoretical studies on cation-pi interactions II. Density-functional theory investigation on the configurations of and interactions in ammonium cation-bibenzene complexes".ACTA CHIMICA SINICA 57.8(1999):852-859. |
入库方式： OAI收割
来源：上海药物研究所
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