Modulating chalcogen bonding [Ch-N]2 squares through metal coordination: Crystallographic search and theoretical study
文献类型：期刊论文
| 作者 | Peng, Xiuan1; Lu, Yunxiang1; Xu, Zhijian2 |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2025-11-01 |
| 卷号 | 878页码:6 |
| 关键词 | Square ChBs Metal coordination Theoretical CSD search |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2025.142263 |
| 英文摘要 | Dual chalcogen bonds (ChBs) showing a four-membered cyclic motif (so-called [Ch-N]2 squares) have been frequently observed in the crystal structures of chalcogenadiazole species. In this work, the influence of metal coordination on these square ChBs was studied in detail using quantum chemical calculations combined with crystallographic data analysis. Metal coordination tends to enhance double Ch & ctdot;N interactions in the homodimers of benzo-chalcogenadiazole molecules, while it has a small effect on the strength and directionality of such interactions in the complexes containing pyrido-chalcogenadiazole compounds. In addition, many crystal structures consisting of metal-coordinated [Ch-N]2 squares were collected from the Cambridge Structural Database. |
| WOS关键词 | DEFINITION ; DENSITY |
| 资助项目 | National Natural Science Foundation of China[22078085] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001525343600001 |
| 出版者 | ELSEVIER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/321042]  |
| 专题 | 国家级研究中心_原创新药研究全国重点实验室 |
| 通讯作者 | Lu, Yunxiang |
| 作者单位 | 1.East China Univ Sci & Technol, Sch Chem & Mol Engn, Dept Chem, 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 | Peng, Xiuan,Lu, Yunxiang,Xu, Zhijian. Modulating chalcogen bonding [Ch-N]2 squares through metal coordination: Crystallographic search and theoretical study[J]. CHEMICAL PHYSICS LETTERS,2025,878:6. |
| APA | Peng, Xiuan,Lu, Yunxiang,&Xu, Zhijian.(2025).Modulating chalcogen bonding [Ch-N]2 squares through metal coordination: Crystallographic search and theoretical study.CHEMICAL PHYSICS LETTERS,878,6. |
| MLA | Peng, Xiuan,et al."Modulating chalcogen bonding [Ch-N]2 squares through metal coordination: Crystallographic search and theoretical study".CHEMICAL PHYSICS LETTERS 878(2025):6. |
入库方式： OAI收割
来源：上海药物研究所
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