A comparative study of S center dot center dot center dot pi chalcogen bonds between SF2 or SFH and C-C multiple bonds

doi:10.1016/j.molstruc.2019.03.085

	A comparative study of S center dot center dot center dot pi chalcogen bonds between SF2 or SFH and C-C multiple bonds
	Su, He 1; Wu, Han 1; Wang, Hui 1; Wang, Hongyan 1; Ni, Yuxiang 1; Lu, Yunxiang 2,3; Zhu, Zhengdan 4
刊名	JOURNAL OF MOLECULAR STRUCTURE
	2019-07-15
卷号	1188 页码:62-68
关键词	Noncovalent chalcogen bond First-principles Molecular structure Electronic properties Energetic effects
ISSN号	0022-2860
DOI	10.1016/j.molstruc.2019.03.085
通讯作者	Wang, Hui(wanghui@swjtu.edu.cn)
英文摘要	We theoretically study chalcogen bonds involving SF2 and SFH, each paired with various unsaturated hydrocarbons ethyne, ethene, 1,3-butadiene, and benzene. The binding energies are calculated at theory level MP2, M06-2X-D3 and CCSD(T)/CBS, respectively. Geometry structure, binding energies, interaction type and strength are studied comparatively. SFH engages in a stronger chalcogen bond than does SF2 for all systems, which indicates that SFH is a stronger electron acceptor than SF2. Two kinds of energetic effects are observed, SF2 center dot center dot center dot cis-butadiene complex contain the strongest chalcogen bond among all the SF2 center dot center dot center dot pi complexes, which is attributed to the energetic effect of two S center dot center dot center dot pi interactions. For SFH center dot center dot center dot pi complexes, the strongest interaction is formed between SFH and C6H6, which can be explained by the synergistic effects of the S center dot center dot center dot pi and S-H center dot center dot center dot pi interaction. The largest charge transfer arises from the occupied C-C bonding orbital to the sigma*(S-F) antibonding orbital. The quantity is considerably larger for SFH than for SF2. (C) 2019 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[11404268] ; National Natural Science Foundation of China[11774294] ; Sichuan Province, Applied Science and Technology Project[2017JY0056] ; R&D Program for International S& T Cooperation and Exchanges of Sichuan province[2018HH0088]
WOS关键词	O HYDROGEN-BONDS ; THEORETICAL INVESTIGATIONS ; NONCOVALENT INTERACTIONS ; CHEMICAL VALENCE ; HALOGEN ; ENERGIES ; SUBSTITUENT ; ORBITALS ; DONORS ; CHARGE
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000464988000009
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/290134]
专题	中国科学院上海药物研究所
通讯作者	Wang, Hui
作者单位	1.Southwest Jiaotong Univ, Minist Educ China, Key Lab Adv Technol Mat, Sch Phys Sci & Technol, Chengdu 611756, Sichuan, Peoples R China 2.East China Univ Sci & Technol, Dept Chem, Key Lab Adv Mat, Shanghai 200237, Peoples R China 3.East China Univ Sci & Technol, Dept Chem, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China 4.Univ Chinese Acad Sci, Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr,CAS Key Lab Receptor, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Su, He,Wu, Han,Wang, Hui,et al. A comparative study of S center dot center dot center dot pi chalcogen bonds between SF2 or SFH and C-C multiple bonds[J]. JOURNAL OF MOLECULAR STRUCTURE,2019,1188:62-68.
APA	Su, He.,Wu, Han.,Wang, Hui.,Wang, Hongyan.,Ni, Yuxiang.,...&Zhu, Zhengdan.(2019).A comparative study of S center dot center dot center dot pi chalcogen bonds between SF2 or SFH and C-C multiple bonds.JOURNAL OF MOLECULAR STRUCTURE,1188,62-68.
MLA	Su, He,et al."A comparative study of S center dot center dot center dot pi chalcogen bonds between SF2 or SFH and C-C multiple bonds".JOURNAL OF MOLECULAR STRUCTURE 1188(2019):62-68.