Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic sigma-hole

doi:10.1039/c9cp01379b

	Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic sigma-hole
	Zhu, Zhengdan 1,2; Wang, Guimin 1,2; Xu, Zhijian 1,2; Chen, Zhaoqiang 1,2; Wang, Jinan 1,2; Shi, Jiye 1; Zhu, Weiliang 1,2,3
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2019-07-21
卷号	21 期号:27 页码:15106-15119
ISSN号	1463-9076
DOI	10.1039/c9cp01379b
通讯作者	Xu, Zhijian(zjxu@simm.ac.cn) ; Zhu, Weiliang(wlzhu@simm.ac.cn)
英文摘要	Studies on halogen bonds (XB) between organohalogens and their acceptors in crystal structures revealed that the XB donor and acceptor could be differently charged, making it difficult to understand the nature of the interaction, especially the negatively charged donor's electrophilicity and positively charged acceptor's nucleophilicity. In this paper, 9 XB systems mimicking all possibly charged halogen bonding interactions were designed and explored computationally. The results revealed that all XBs could be stable, with binding energies after removing background interaction as strong as -1.2, -3.4, and -8.3 kcal mol(-1) for Cl, Br, and I involved XBs respectively. Orbital and dispersion interactions are found to be always attractive while unidirectional intermolecular electron transfer from a XB acceptor to a XB donor occurs in all XB complexes. These observations could be attributed to the intrinsic sigma-hole of the XB donor and the intrinsic electronic properties of the XB acceptor regardless of their charge states. Intramolecular charge redistribution inside both the donor and the acceptor is found to be system-dependent but always leads to a more stable XB. Accordingly, this study demonstrates that the orbital-based origin of halogen bonds could successfully interpret the complicated behaviour of differently charged XB complexes, while electrostatic interaction may dramatically change the overall bonding strength. The results should further promote the application of halogens in all related areas.
资助项目	National Key Research and Development Program[2016YFA0502301] ; National Natural Science Foundation of China[81573350] ; National Natural Science Foundation of China[31870717] ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase)[nsfc2015_447]
WOS关键词	INTERMOLECULAR INTERACTIONS ; NONCOVALENT INTERACTIONS ; MOLECULAR-INTERACTIONS ; ELECTRON-TRANSFER ; BONDED COMPLEXES ; HYDROGEN-BOND ; GAS-PHASE ; SOLVENT ; CHEMISTRY ; ENERGIES
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000477969700067
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/289084]
专题	中国科学院上海药物研究所
通讯作者	Xu, Zhijian; Zhu, Weiliang
作者单位	1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Open Studio Druggabil Res Marine Nat Prod, Pilot Natl Lab Marine Sci & Technol Qingdao, 1 Wenhai Rd, Qingdao 266237, Shandong, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Zhengdan,Wang, Guimin,Xu, Zhijian,et al. Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic sigma-hole[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(27):15106-15119.
APA	Zhu, Zhengdan.,Wang, Guimin.,Xu, Zhijian.,Chen, Zhaoqiang.,Wang, Jinan.,...&Zhu, Weiliang.(2019).Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic sigma-hole.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(27),15106-15119.
MLA	Zhu, Zhengdan,et al."Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic sigma-hole".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.27(2019):15106-15119.