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Intramolecular C-S center dot center dot center dot O=S(C) chalcogen bonds: A theoretical study of the effects of substituents and intermolecular hydrogen bonds

文献类型：期刊论文

作者Wang, Yanhua3; Zhang, Yuchen1,4; Xu, Zhijian2; Tong, Jianying3; Teng, Wei3; Lu, Yunxiang1,4
刊名COMPUTATIONAL AND THEORETICAL CHEMISTRY
出版日期2017-09-01
卷号1115页码:190-196
关键词Intramolecular chalcogen bonds M06-2x CSD Intermolecular hydrogen bonds
ISSN号2210-271X
DOI10.1016/j.comptc.2017.06.021
文献子类Article
英文摘要According to our search of the Cambridge Structural Database, a huge number of crystal structures involving intramolecular C-S center dot center dot center dot O=S(C) interactions were extracted. The largest proportion of these interactions in the crystals shows rather good linearity and short interatomic S center dot center dot center dot O distances. Then, intramolecular C-S center dot center dot center dot O=S(C) interactions in three representative organic molecules, i.e. sulfamethizole, thioindirubin, and thiazolo-pyridinium methide, were investigated using density functional theory calculations at the M06-2x level. The effects of different substituents and intermolecular hydrogen bonds on these interactions were also examined. The presence of both electron-withdrawing and electron-donating substituents into the donor moiety tends to strengthen intramolecular S center dot center dot center dot O bonds, while the formation of intermolecular hydrogen bonds has a complex influence. To gain a deeper understanding of the nature and strength of these interactions, the analyses of atom in molecules, noncovalent interaction index, and natural bond orbital were undertaken. Intramolecular chalogen bonds are weak electrostatic interactions and play a key role in controlling the crystal forms of relevant organic compounds, frequently supported by intermolecular hydrogen bonds. (C) 2017 Elsevier B.V. All rights reserved.
WOS关键词CHARGE-DENSITY ANALYSIS ; HALOGEN BONDS ; WAVE-FUNCTION ; INSIGHTS ; ACETAZOLAMIDE ; FUNCTIONALS ; COMPLEXES ; MOLECULES
资助项目National Natural Science Foundation of China[21473054]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000408300800026
出版者ELSEVIER SCIENCE BV
源URL[http://119.78.100.183/handle/2S10ELR8/272509]  
专题药物发现与设计中心
通讯作者Lu, Yunxiang
作者单位1.East China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China;
2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
3.Zhejiang Shuren Univ, Coll Biol & Environm Engn, Hangzhou 310015, Zhejiang, Peoples R China;
4.East China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China;
推荐引用方式
GB/T 7714		 Wang, Yanhua,Zhang, Yuchen,Xu, Zhijian,et al. Intramolecular C-S center dot center dot center dot O=S(C) chalcogen bonds: A theoretical study of the effects of substituents and intermolecular hydrogen bonds[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2017,1115:190-196.
APA Wang, Yanhua,Zhang, Yuchen,Xu, Zhijian,Tong, Jianying,Teng, Wei,&Lu, Yunxiang.(2017).Intramolecular C-S center dot center dot center dot O=S(C) chalcogen bonds: A theoretical study of the effects of substituents and intermolecular hydrogen bonds.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1115,190-196.
MLA Wang, Yanhua,et al."Intramolecular C-S center dot center dot center dot O=S(C) chalcogen bonds: A theoretical study of the effects of substituents and intermolecular hydrogen bonds".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1115(2017):190-196.

入库方式： OAI收割

来源：上海药物研究所

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