CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Polarization-enhanced bonding process of halogen bond, a theoretical study on F-H/F-X (X = F, Cl, Br, I) and ammonia
Bi, Fuzhen; Gao, Jun; Wang, Lili; Du, Likai; Song, Bo(宋波); Liu, Chengbu
2013
Source PublicationCHEMICAL PHYSICS
ISSN0301-0104; 1873-4421
Volume426Pages:CONCATENATE(Sheet1!I252,-Sheet1!J252)
AbstractPolarization 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.
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000327444000003
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13856
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
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).
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