Cation-anion chalcogen bonds in ion pairs: A combined crystallographic survey and computational investigation
文献类型：期刊论文
| 作者 | Liu, Hui1; Han, Zijian2; Lu, Yunxiang1; Xu, Zhijian2 ; Zhu, Weiliang2
|
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2024-12-01 |
| 卷号 | 1242页码:11 |
| 关键词 | Cation-anion ChBs Ion-pairing complexes CSD survey Computational |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2024.114985 |
| 通讯作者 | Lu, Yunxiang(yxlu@ecust.edu.cn) |
| 英文摘要 | Cation-anion chalcogen bonds (ChBs) have been frequently observed in the X-ray crystals of the salts formed by chalcogenated cations and a diversity of anions. In this work, we first collected a huge number of crystal structures consisting of cation-anion ChBs from the Cambridge Structural Database (CSD). Then, a set of ion- pairing complexes of chalcogenated cations with four anions (Cl-, Br- , I- and NO3-) were selected to study such interactions found in crystal structures. Owing to the much short bonding distances and the considerably large absolute binding energies, cation-anion ChBs in the complexes are very strong, leading to some degree of covalency. These interactions are directional both in solid state and in gas phase, and heavier ChBs tend to have a higher covalent content. As revealed by energy decomposition analysis, the orbital term has an important contribution to the attraction of ChBs between cations and anions. |
| WOS关键词 | NONCOVALENT INTERACTIONS ; CRYSTAL-STRUCTURES ; HALOGEN BOND ; BASIS-SETS ; DENSITY ; SALTS ; DEFINITION ; PNICOGEN ; LIQUIDS ; DESIGN |
| 资助项目 | National Natural Science Foundation of China[22078085] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:001360194400001 |
| 出版者 | ELSEVIER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/314592]  |
| 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, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Hui,Han, Zijian,Lu, Yunxiang,et al. Cation-anion chalcogen bonds in ion pairs: A combined crystallographic survey and computational investigation[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2024,1242:11. |
| APA | Liu, Hui,Han, Zijian,Lu, Yunxiang,Xu, Zhijian,&Zhu, Weiliang.(2024).Cation-anion chalcogen bonds in ion pairs: A combined crystallographic survey and computational investigation.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1242,11. |
| MLA | Liu, Hui,et al."Cation-anion chalcogen bonds in ion pairs: A combined crystallographic survey and computational investigation".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1242(2024):11. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。