| Halogen Bonding： An AIM Analysis of the Weak Interactions |
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| 引用本文： | 邹建卫 卢运祥 俞庆森 张华星 蒋勇军. Halogen Bonding： An AIM Analysis of the Weak Interactions[J]. 中国化学, 2006, 24(12): 1709-1715. DOI: 10.1002/cjoc.200690320 |
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| 作者姓名： | 邹建卫 卢运祥 俞庆森 张华星 蒋勇军 |
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| 作者单位： | [1]Key Laboratory for Molecular Design and Nutrition Engineering, Ningbo institute of Technology, Zhejiang University, Ningbo, Zhejiang 315100, China [2]Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China （No. 20502022） and the Ph.D. Fund of Ningbo （No. 2004A610010）. |
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| 摘 要： | A series of complexes formed between halogen-containing molecules and ammonia have been investigated by means of the atoms in molecules （AIM） approach to gain a deeper insight into halogen bonding. The existence of the halogen bond critical points （XBCP） and the values of the electron density （Pb） and Laplacian of electron density （V2pb） at the XBCP reveal the closed-shell interactions in these complexes. Integrated atomic properties such as charge, energy, polarization moment, volume of the halogen bond donor atoms, and the corresponding changes （△） upon complexation have been calculated. The present calculations have demonstrated that the halogen bond represents different AIM properties as compared to the well-documented hydrogen bond. Both the electron density and the Laplacian of electron density at the XBCP have been shown to correlate well with the interaction energy, which indicates that the topological parameters at the XBCP can be treated as a good measure of the halogen bond strength In addition, an excellent linear relationship between the interatomic distance d（X…N） and the logarithm of Pb has been established.
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| 关 键 词： | AIM 卤素亲键 从头计算 MP2（full）/aug-cc-pvdz |
| 收稿时间： | 2005-12-22 |
| 修稿时间： | 2005-12-222006-07-24 |
Halogen Bonding:An AIM Analysis of the Weak Interactions |
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| ZOU Jian-Wei, LU Yun-Xiang, YU Qing-Sen, ZHANG Hua-Xin, JIANG Yong-Jun. Halogen Bonding:An AIM Analysis of the Weak Interactions[J]. Chinese Journal of Chemistry, 2006, 24(12): 1709-1715. DOI: 10.1002/cjoc.200690320 |
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| Authors: | ZOU Jian-Wei LU Yun-Xiang YU Qing-Sen ZHANG Hua-Xin JIANG Yong-Jun |
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| Affiliation: | 1.Key Laboratory for Molecular Design and Nutrition Engineering, Ningbo institute of Technology, Zhejiang University, Ningbo, Zhejiang 315100, China ; 2. Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China |
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| Abstract: | A series of complexes formed between halogen‐containing molecules and ammonia have been investigated by means of the atoms in molecules (AIM) approach to gain a deeper insight into halogen bonding. The existence of the halogen bond critical points (XBCP) and the values of the electron density (ρb) and Laplacian of electron density (Δ2ρb) at the XBCP reveal the closed‐shell interactions in these complexes. Integrated atomic properties such as charge, energy, polarization moment, volume of the halogen bond donor atoms, and the corresponding changes (Δ) upon complexation have been calculated. The present calculations have demonstrated that the halogen bond represents different AIM properties as compared to the well‐documented hydrogen bond. Both the electron density and the Laplacian of electron density at the XBCP have been shown to correlate well with the interaction energy, which indicates that the topological parameters at the XBCP can be treated as a good measure of the halogen bond strength. In addition, an excellent linear relationship between the interatomic distance d(X···N) and the logarithm of ρb has been established. |
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| Keywords: | AIM halogen bonding ab initio calculation MP2(full)/aug-cc-pvdz |
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