A comparative study of S center dot center dot center dot pi chalcogen bonds between SF2 or SFH and C-C multiple bonds
文献类型：期刊论文
| 作者 | Su, He1; Wu, Han1; Wang, Hui1; Wang, Hongyan1; Ni, Yuxiang1; Lu, Yunxiang2,3; Zhu, Zhengdan4 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 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. |
| WOS关键词 | O HYDROGEN-BONDS ; THEORETICAL INVESTIGATIONS ; NONCOVALENT INTERACTIONS ; CHEMICAL VALENCE ; HALOGEN ; ENERGIES ; SUBSTITUENT ; ORBITALS ; DONORS ; CHARGE |
| 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研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000464988000009 |
| 出版者 | ELSEVIER SCIENCE BV |
| 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. |
入库方式： OAI收割
来源：上海药物研究所
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