Substituent and transition metal effects on halogen bonding: CSD search and theoretical study
文献类型：期刊论文
| 作者 | Wu, Weihong2,3; Lu, Yunxiang2,3; Liu, Yingtao1; Peng, Changjun2,3; Liu, Honglai2,3 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2014-02-01 |
| 卷号 | 1029页码:21-25 |
| 关键词 | Halogen bonds Substituents Transition metals M06 CSD |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2013.12.008 |
| 文献子类 | Article |
| 英文摘要 | According to our survey of the Cambridge Structural Database (CSD), a large number of X-ray crystal structures containing C-X center dot center dot center dot NCC/C-X center dot center dot center dot NCM halogen bonds were extracted. In this work, DFT/M06 calculations have been carried out to investigate the influence of substituents and transition metals on halogen bonding. It was found that electron-withdrawing/electron-donating substituents in electron donors slightly weaken/strengthen halogen bonds, while the introduction of transition metals leads to somewhat stronger halogen bonds. On the basis of electrostatic potential (ESP) analysis, these interactions are mainly electrostatic in nature, and moreover electrostatic forces play an important role in the enhancement or attenuation of halogen bonds with the presence of substituents and transition metals in electron donors. In addition, some X-ray crystal structures retrieved from the CSD were selected to provide experimental evidence of these halogen bonds. (C) 2013 Elsevier B.V. All rights reserved. |
| WOS关键词 | CRYSTAL-STRUCTURES ; NONCOVALENT INTERACTIONS ; DENSITY FUNCTIONALS ; BR |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000331676300003 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277200]  |
| 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.E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Wu, Weihong,Lu, Yunxiang,Liu, Yingtao,et al. Substituent and transition metal effects on halogen bonding: CSD search and theoretical study[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2014,1029:21-25. |
| APA | Wu, Weihong,Lu, Yunxiang,Liu, Yingtao,Peng, Changjun,&Liu, Honglai.(2014).Substituent and transition metal effects on halogen bonding: CSD search and theoretical study.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1029,21-25. |
| MLA | Wu, Weihong,et al."Substituent and transition metal effects on halogen bonding: CSD search and theoretical study".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1029(2014):21-25. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。