Polarization-enhanced bonding process of halogen bond, a theoretical study on F-H/F-X (X = F, Cl, Br, I) and ammonia

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	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
刊名	CHEMICAL PHYSICS
	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
内容类型	期刊论文
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).