Weak energetic effects between X-pi and X-N halogen bonds: CSD search and theoretical study
文献类型：期刊论文
| 作者 | Wu, Weihong1,2; Lu, Yunxiang1,2; Liu, Yingtao3; Li, Haiying1,2; Peng, Changjun1,2; Liu, Honglai1,2; Zhu, Weiliang3
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| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2013-09-04 |
| 卷号 | 582页码:49-55 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2013.07.048 |
| 文献子类 | Article |
| 英文摘要 | MP2 and M05-2x calculations have been carried out to investigate the interplay between X-pi and X-N halogen bonds. Weak cooperative or diminutive effects are observed in the complexes where the two interactions coexist. For comparison, the mutual influence between H-pi interactions and halogen bonds was also examined and the same energetic effects take place. These effects have been analyzed in detail by the structural, energetic, and AIM properties of the complexes. In addition, some crystal structures extracted from the Cambridge Structural Database were selected to provide experimental evidence of the combination of the two interactions. (C) 2013 Elsevier B.V. All rights reserved. |
| WOS关键词 | DENSITY FUNCTIONALS ; PNICOGEN BOND ; AB-INITIO ; ANION-PI ; HYDROGEN ; 1,4-DIIODOTETRAFLUOROBENZENE ; COOPERATIVITY ; MOLECULES ; STACKING |
| 资助项目 | Natural Science Foundation of Shanghai[11ZR1408700] ; National Natural Science Foundation of China[21103047] ; National Basic Research Program of China[2009CB219902] ; Fundamental Research Funds for the Central Universities of China[00000000] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000324080900010 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277467]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Lu, Yunxiang |
| 作者单位 | 1.E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China; 2.E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China; 3.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Weihong,Lu, Yunxiang,Liu, Yingtao,et al. Weak energetic effects between X-pi and X-N halogen bonds: CSD search and theoretical study[J]. CHEMICAL PHYSICS LETTERS,2013,582:49-55. |
| APA | Wu, Weihong.,Lu, Yunxiang.,Liu, Yingtao.,Li, Haiying.,Peng, Changjun.,...&Zhu, Weiliang.(2013).Weak energetic effects between X-pi and X-N halogen bonds: CSD search and theoretical study.CHEMICAL PHYSICS LETTERS,582,49-55. |
| MLA | Wu, Weihong,et al."Weak energetic effects between X-pi and X-N halogen bonds: CSD search and theoretical study".CHEMICAL PHYSICS LETTERS 582(2013):49-55. |
入库方式： OAI收割
来源：上海药物研究所
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