Square tetravalent chalcogen bonds in dimeric aggregates: a joint crystallographic survey and theoretical study
文献类型：期刊论文
| 作者 | Liang, Jinwei1; Shi, Yulong2; Lu, Yunxiang1; Xu, Zhijian2 ; Liu, Honglai1
|
| 刊名 | CRYSTENGCOMM
 |
| 出版日期 | 2021-12-20 |
| 页码 | 12 |
| DOI | 10.1039/d1ce01364e |
| 通讯作者 | Lu, Yunxiang(yxlu@ecust.edu.cn) |
| 英文摘要 | Chalcogen bonds (ChBs) involving hypervalent chalcogen atoms have been the target of several recent crystallographic and theoretical studies. In this study, we first gathered a large number of crystal structures containing a four-membered synthon with double tetravalent ChMIDLINE HORIZONTAL ELLIPSISO contacts were initially gathered from the Cambridge Structural Database. Then, a series of dimeric complexes of tetravalent chalcogenoxide species were selected to model such square interactions found in the crystals. In addition, atoms in molecules, noncovalent interaction index, natural bond orbital, and energy decomposition analyses were also employed to characterize these interactions. Square tetravalent ChBs show primary electrostatic character and become stronger with increasing atomic polarizability (S < Se < Te), similar to conventional divalent ChBs. In general, strong electron-withdrawing groups have a stronger effect on the sigma-hole intensity of the chalcogen atoms than the basicity of the interacting O atoms, leading to enhanced tetravalent ChB interactions. We hope that the results reported herein will promote the application of hypervalent ChBs in crystal engineering and materials design. |
| WOS关键词 | MAIN-GROUP THERMOCHEMISTRY ; SUPRAMOLECULAR ASSOCIATION ; MOLECULAR-STRUCTURE ; CHARGE ; KINETICS |
| 资助项目 | National Natural Science Foundation of China[22078085] |
| WOS研究方向 | Chemistry ; Crystallography |
| 语种 | 英语 |
| WOS记录号 | WOS:000740739500001 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/300685]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Lu, Yunxiang |
| 作者单位 | 1.East China Univ Sci & Technol, Sch Chem & Mol Engn, Key Lab Adv Mat, Shanghai 200237, Peoples R China 2.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liang, Jinwei,Shi, Yulong,Lu, Yunxiang,et al. Square tetravalent chalcogen bonds in dimeric aggregates: a joint crystallographic survey and theoretical study[J]. CRYSTENGCOMM,2021:12. |
| APA | Liang, Jinwei,Shi, Yulong,Lu, Yunxiang,Xu, Zhijian,&Liu, Honglai.(2021).Square tetravalent chalcogen bonds in dimeric aggregates: a joint crystallographic survey and theoretical study.CRYSTENGCOMM,12. |
| MLA | Liang, Jinwei,et al."Square tetravalent chalcogen bonds in dimeric aggregates: a joint crystallographic survey and theoretical study".CRYSTENGCOMM (2021):12. |
入库方式： OAI收割
来源：上海药物研究所
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