Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: A computational study
文献类型：期刊论文
| 作者 | Wang, Yanhua3; Li, Haiying2; Liu, Yingtao1; Wu, Weihong2; Lu, Yunxiang2 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2013-12-15 |
| 卷号 | 1026页码:1-6 |
| 关键词 | Halogen bonds Hydrogen bonds X-PFCs Energetic effects M05-2x |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2013.10.012 |
| 文献子类 | Article |
| 英文摘要 | The interplay between halogen and hydrogen bonds in certain crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules has been investigated by means of the DFT/M05-2x method. Very weak energetic effects are observed in the studied complexes, which indicates that the two kinds of noncovalent interactions have some additive aspects. These effects have been fully examined by the geometric and energetic features of the complexes. (C) 2013 Elsevier B.V. All rights reserved. |
| WOS关键词 | ANION-PI ; BIOLOGICAL RECOGNITION ; DENSITY FUNCTIONALS ; AROMATIC RINGS ; COOPERATIVITY ; COMPLEXES ; INTERPLAY ; BR ; CL |
| 资助项目 | Natural Science Foundation of Shanghai[11ZR1408700] ; National Natural Science Foundation of China[21103047] ; Fundamental Research Funds for the Central Universities of China[00000000] ; [2012E80002] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000328434200001 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277334]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Lu, Yunxiang |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China 2.E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China; 3.Zhejiang Shuren Univ, Coll Biol & Environm Engn, Hangzhou 310015, Zhejiang, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Wang, Yanhua,Li, Haiying,Liu, Yingtao,et al. Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: A computational study[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2013,1026:1-6. |
| APA | Wang, Yanhua,Li, Haiying,Liu, Yingtao,Wu, Weihong,&Lu, Yunxiang.(2013).Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: A computational study.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1026,1-6. |
| MLA | Wang, Yanhua,et al."Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: A computational study".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1026(2013):1-6. |
入库方式： OAI收割
来源：上海药物研究所
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