The Nature and Magnitude of Specific Halogen Bonds Between Iodo-perfluorobenzene and Heterocyclic Systems
文献类型：期刊论文
| 作者 | Lu, Junming1; Zhang, Bo1; Deng, Qingming1; Wang, Jinan2; Lu, Yunxiang2; Zhu, Weiliang1,2
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| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2011-08-15 |
| 卷号 | 111期号:10页码:2352-2358 |
| 关键词 | halogen bonds ab initio interaction energies NBO |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.22520 |
| 文献子类 | Article |
| 英文摘要 | In this work, first-principle calculations at different levels of theory have been carried out to investigate a series of complexes formed between iodo-perfluorobenzene and several heteroatomic rings. Such model systems are selected to mimic halogen bonding interactions experimentally found within supramolecular architectures. In all cases, the predicted intermolecular distances are significantly shorter than the sums of van der Waals radii of I and N (O or S) atoms and the interactions appear to be highly directional. Halogen bonding energies, calculated at the MP2/lan12dz level, are substantial, ranging from -2.50 to -7.53 kcal/mol. Given the strength as well as the directionality comparable to hydrogen bonds, these synthons should be of general use in many fields of chemistry. Finally, to gain more insights into the nature of such interactions, we have used the natural bond orbital and atoms in molecules analyses on the studied systems, which show a considerable magnitude of charge transfer, significant orbital interaction, and distinct bond critical points between the two interacting atoms. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 2352-2358, 2011 |
| WOS关键词 | AB-INITIO CALCULATIONS ; SUPRAMOLECULAR CHEMISTRY ; HYDROGEN-BONDS ; SIGMA-HOLE ; COMPLEXES ; COOPERATIVITY ; COMPETITION ; ORIGIN ; BR ; CL |
| 资助项目 | SA-SIBS[00000000] ; Postdoctoral Science Foundation of China[20080440664] ; Postdoctoral Science Foundation of China[200902261] ; National Natural Science Foundation of China[20721003] ; MOST[2007DBF30370] ; CAS[KSCX2-YW-R-18] |
| WOS研究方向 | Chemistry ; Mathematics ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000289994300021 |
| 出版者 | WILEY-BLACKWELL |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278440]  |
| 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 | Zhu, Weiliang |
| 作者单位 | 1.E China Univ Sci & Technol, Dept Phys, Sch Sci, Shanghai 200237, Peoples R China; 2.Chinese Acad Sci, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lu, Junming,Zhang, Bo,Deng, Qingming,et al. The Nature and Magnitude of Specific Halogen Bonds Between Iodo-perfluorobenzene and Heterocyclic Systems[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2011,111(10):2352-2358. |
| APA | Lu, Junming,Zhang, Bo,Deng, Qingming,Wang, Jinan,Lu, Yunxiang,&Zhu, Weiliang.(2011).The Nature and Magnitude of Specific Halogen Bonds Between Iodo-perfluorobenzene and Heterocyclic Systems.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,111(10),2352-2358. |
| MLA | Lu, Junming,et al."The Nature and Magnitude of Specific Halogen Bonds Between Iodo-perfluorobenzene and Heterocyclic Systems".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 111.10(2011):2352-2358. |
入库方式： OAI收割
来源：上海药物研究所
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