Polarization-enhanced bonding process of halogen bond, a theoretical study on F-H/F-X (X = F, Cl, Br, I) and ammonia
文献类型：期刊论文
| 作者 | Bi, Fuzhen ; Gao, Jun ; Wang, Lili ; Du, Likai ; Song, Bo（宋波） ; Liu, Chengbu |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2013 |
| 卷号 | 426页码:CONCATENATE(Sheet1!I252,-Sheet1!J252) |
| ISSN号 | 0301-0104; 1873-4421 |
| 英文摘要 | Polarization plays an important role in halogen bond formation process. In this work, we proposed a polarization-enhanced bonding process of halogen bonds. Firstly, the energy differences between electrostatic interaction and point charge model are linearly correlated with polarization effects in studied dimers. The contribution of polarization to electrostatic interaction was 23.9% for the hydrogen bonded dimers, while it varied from 2.5 to 50.5% for the halogen bonded dimers. Secondly, we observed that the dominant term of polarization effects is different for hydrogen bonds, weak halogen bonds, and strong halogen bonds. In this study the dominant terms in the bonds change from the dispersion component to induction component gradually. Finally, we found that polarization and charge transfers are cooperated mutually. We feel these findings will be beneficial to designing better halogen bonded materials and lead to the development of polarizable force fields of halogen bonds. (C) 2013 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000327444000003 |
| 公开日期 | 2014-06-13 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/13856]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Bi, Fuzhen,Gao, Jun,Wang, Lili,et al. Polarization-enhanced bonding process of halogen bond, a theoretical study on F-H/F-X (X = F, Cl, Br, I) and ammonia[J]. CHEMICAL PHYSICS,2013,426:CONCATENATE(Sheet1!I252,-Sheet1!J252). |
| APA | Bi, Fuzhen,Gao, Jun,Wang, Lili,Du, Likai,Song, Bo,&Liu, Chengbu.(2013).Polarization-enhanced bonding process of halogen bond, a theoretical study on F-H/F-X (X = F, Cl, Br, I) and ammonia.CHEMICAL PHYSICS,426,CONCATENATE(Sheet1!I252,-Sheet1!J252). |
| MLA | Bi, Fuzhen,et al."Polarization-enhanced bonding process of halogen bond, a theoretical study on F-H/F-X (X = F, Cl, Br, I) and ammonia".CHEMICAL PHYSICS 426(2013):CONCATENATE(Sheet1!I252,-Sheet1!J252). |
入库方式： OAI收割
来源：上海应用物理研究所
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