Theoretical studies on cation-pi interactions III. Quantum chemistry investigation on the configurations of and interactions in alkali metal cation-benzene complexes
文献类型：期刊论文
| 作者 | Jiang, HL ; Zhu, WL; Tan, XJ; Chen, JZ; Zhai, YF; Liu, DX; Chen, KX; Ji, RY
|
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 1999 |
| 卷号 | 57期号:8页码:860-868 |
| 关键词 | cation - pi interaction alkali metal cation - benzene complexes hydrogen bond quantum chemistry density - functional theory (DFT) |
| ISSN号 | 0567-7351 |
| 文献子类 | Article |
| 英文摘要 | ab initio Hartree - Fock SCF, MP2 and density - functional theory B3LYP methods with different basis sets have been used to optimize the possible geometries of the alkali metal cation - benzene (M+... C6H6) complexes. The calculation results show that the most stable geometries of alkali metal cation - benzene complexes are the configuration with C-6v, symmetry axis. where the alkali metal cations are located above the benzene ring. The calculated IR spectrum show that these structures are reasonable. The bond lengths, total atomic charge, the coefficients of the molecular orbitals, frontier orbital energies, and Mullicken bonding population (MBP) of the complexes indicate that the interaction between alkali metal cations and benzene involve p - pi interaction. On the other hand, electron is transfered from the benzene to the alkali metal cations, and thus gives charge transfer complexes. The calculated results also imply that the interaction characteristic of the alkali metal cation - benzene complexes are similar to hydrogen bonding. However, the theoretical thermodynamic parameters demonstrate that the interaction strength beteween the alkali metal cation and benzene is larger than that of the typical hydrogen bond, especially for the lithium cation - bezene, of which the formation enthalpy is as large as that for a chemical bond. The normal mode analysis of the predicted vibrational frequency shows that the characteristic vibration made of the complex is located at about 200 cm(-1), which corresponds to the back and forth vibration of the alkali metal cations above the bezene ring plane. |
| WOS关键词 | ION |
| WOS研究方向 | Chemistry |
| 语种 | 中文 |
| CSCD记录号 | CSCD:941929 |
| WOS记录号 | WOS:000082315100004 |
| 出版者 | ACTA CHIMICA SINICA |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274766]  |
| 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 | Jiang, HL |
| 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 III. Quantum chemistry investigation on the configurations of and interactions in alkali metal cation-benzene complexes[J]. ACTA CHIMICA SINICA,1999,57(8):860-868. |
| APA | Jiang, HL.,Zhu, WL.,Tan, XJ.,Chen, JZ.,Zhai, YF.,...&Ji, RY.(1999).Theoretical studies on cation-pi interactions III. Quantum chemistry investigation on the configurations of and interactions in alkali metal cation-benzene complexes.ACTA CHIMICA SINICA,57(8),860-868. |
| MLA | Jiang, HL,et al."Theoretical studies on cation-pi interactions III. Quantum chemistry investigation on the configurations of and interactions in alkali metal cation-benzene complexes".ACTA CHIMICA SINICA 57.8(1999):860-868. |
入库方式： OAI收割
来源：上海药物研究所
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