| Ab Initio Calculations on Halogen Bond Between N——Br and Electron-donating Groups |
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| 引用本文： | WANG Yan-hua CHEN Xue-song ZOU Jian-wei YU Qing-sen. Ab Initio Calculations on Halogen Bond Between N——Br and Electron-donating Groups[J]. 高等学校化学研究, 2007, 23(3): 355-359. DOI: 10.1016/S1005-9040(07)60075-0 |
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| 作者姓名： | WANG Yan-hua CHEN Xue-song ZOU Jian-wei YU Qing-sen |
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| 作者单位： | WANG Yan-hua1，CHEN Xue-song1，ZOU Jian-wei2 and YU Qing-sen31. College of Biology and Environment Engineering，Zhejiang Shuren University，Hangzhou 310015，P. R. China; 2. Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City，Ningbo Institute of Technology，Zhejiang University，Ningbo 315100，P. R. China; 3. Department of Chemistry，Zhejiang University，Hangzhou 310027，P. R. China |
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| 基金项目： | 国家自然科学基金，浙江省自然科学基金 |
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| 摘 要： | Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were performed at the level of MP2/Lanl2DZ to gain a deeper insight into the nature of the N—Br halogen bonding. For the small complexes, H3C—Br…NH3 and H2N—Br…NH3, the primary calculation has demonstrated that the N—Br in H2N—Br…NH3 can form a much stronger halogen-bonding complex than the C—Br. A comparison of neutral hydrogen bond complex series reveals that the electron-donating capacities of the atoms decrease in the order, N>O>S; O(sp3)>O(sp2), which is adequate for the C—Br halogen bonding. Interaction energies, in conjunction with the geometrical parameters show that the affinitive capacity of trihalide anions X-3 with N-bromosuccinimide are markedly lower than that of the corresponding X- with N-bromosuccinimide, even lower than those of neutral molecules with N-bromosuccinimide. AIM analyses further confirmed the above results.
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| 关 键 词： | N-Br 卤素原子 化学键 电子供体基团 从头算 |
| 收稿时间： | 3 January 2007. |
| 修稿时间： | 2007-01-03 |
Ab Initio Calculations on Halogen Bond Between N—Br and Electron-donating Groups |
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| Yan-hua WANG, Xue-song CHEN, Jian-wei ZOU,Qing-sen YU. Ab Initio Calculations on Halogen Bond Between N—Br and Electron-donating Groups[J]. Chemical Research in Chinese University, 2007, 23(3): 355-359. DOI: 10.1016/S1005-9040(07)60075-0 |
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| Authors: | Yan-hua WANG Xue-song CHEN Jian-wei ZOU Qing-sen YU |
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| Affiliation: | aCollege of Biology and Environment Engineering, Zhejiang Shuren University, Hangzhou 310015, P. R. China;bKey Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315100, P. R. China;cDepartment of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China |
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| Abstract: | Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were performed at the level of MP2/Lanl2DZ* to gain a deeper insight into the nature of the N-Br halogen stronger halogen-bonding complex than the C-Br. A comparison of neutral hydrogen bond complex series reveals that the electron-donating capacities of the atoms decrease in the order, N＞O＞S; O(sp3)＞O(sp2), which is adequate for the C-Br halogen bonding. Interaction energies, in conjunction with the geometrical parameters show that the affinitive capacity of trihalide anions X-3 with N-bromosuccinimide are markedly lower than that of the corresponding X- with N-bromosuccinimide, even lower than those of neutral molecules with N-bromosuccinimide. AIM analyses further confirmed the above results. |
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| Keywords: | Halogen bond N-bromosuccinimide Ab initio AIM theory Interaction energy |
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