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| Study on the Cation-π Interactions between Ammonium Ion and Aromatic π Systems | |
| 引用本文： | 汪朝旭 张敬畅 曹维良. Study on the Cation-π Interactions between Ammonium Ion and Aromatic π Systems[J]. 中国化学, 2006, 24(11): 1523-1530. DOI: 10.1002/cjoc.200690287 |
| 作者姓名： | 汪朝旭 张敬畅 曹维良 |
| 作者单位： | The Key Laboratory of Science and Technology of Controllable Chemical Reactions of Ministry of Education, Institute of Modern Catalysis, Beijing University of Chemical Technology, Beijing 100029, China |
| 基金项目： | Project supported by the Special Research Fund for the Doctoral Program of Higher Education （No. 20040010008） and the Scientific Research Fund of Beijing University of Chemical Technology （No. QN0411）.Acknowledgments The author would like to thank Prof. Krzysztof SZALEWICZ for providing the SAPT2002 program. |
| 摘 要： | The nature and strength of the cation-π interactions between NH4^＋ and toluene, p-cresol, or Me-indole were studied in terms of the topological properties of molecular charge density and binding energy decomposition. The results display that the diversity in the distribution pattern of bond and cage critical points reflects the profound influence of the number and nature of substituent on the electron density of the aromatic rings. On the other hand, the energy decomposition shows that dispersion and repulsive exchange forces play an important role in the organic cation （NH4^＋）-π interaction, although the electrostatic and induction forces dominate the interaction. In addition, it is intriguing that there is an excellent correlation between the electrostatic energy and ellipticity at the bond critical point of the aromatic π systems, which would be helpful to further understand the electrostatic interaction in the cation-π complexes. |
| 关 键 词： | 阳离子-π交互作用 拓扑性质 结合能分解 胺 芳香族化合物 |
| 收稿时间： | 2006-01-11 |
| 修稿时间： | 2006-01-112006-07-13 |
Study on the Cation‐π Interactions between Ammonium Ion and Aromatic π Systems |
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| WANG, Zhao-Xu, ZHANG, Jing-Chang, CAO, Wei-Liang. Study on the Cation‐π Interactions between Ammonium Ion and Aromatic π Systems[J]. Chinese Journal of Chemistry, 2006, 24(11): 1523-1530. DOI: 10.1002/cjoc.200690287 | |
| Authors: | WANG Zhao-Xu ZHANG Jing-Chang CAO Wei-Liang |
| Affiliation: | The Key Laboratory of Science and Technology of Controllable Chemical Reactions of Ministry of Education, Institute of Modern Catalysis, Beijing University of Chemical Technology, Beijing 100029, China |
| Abstract: | The nature and strength of the cation‐π interactions betweenand toluene, p‐cresol, or Me‐indole were studied in terms of the topological properties of molecular charge density and binding energy decomposition. The results display that the diversity in the distribution pattern of bond and cage critical points reflects the profound influence of the number and nature of substituent on the electron density of the aromatic rings. On the other hand, the energy decomposition shows that dispersion and repulsive exchange forces play an important role in the organic cation ()‐π interaction, although the electrostatic and induction forces dominate the interaction. In addition, it is intriguing that there is an excellent correlation between the electrostatic energy and ellipticity at the bond critical point of the aromatic π systems, which would be helpful to further understand the electrostatic interaction in the cation‐π complexes. |
| Keywords: | cation‐π interaction topological property binding energy decomposition |
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