Dimeric cation-cation aggregates stabilized by 2Ch-2N chalcogen bonds: Crystallographic and theoretical evidences
文献类型：期刊论文
| 作者 | Liu, Na2; Han, Zijian1; Lu, Yunxiang2; Xu, Zhijian1 ; Zhu, Weiliang1; Liu, Honglai2
|
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2024 |
| 卷号 | 576页码:10 |
| 关键词 | 2Ch-2N chalcogen bonds Homocations Solvents Evidences |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2023.112113 |
| 通讯作者 | Lu, Yunxiang(yxlu@ecust.edu.cn) |
| 英文摘要 | 2Ch-2N chalcogen bonds (ChBs) between a pair of homocations were characterized via crystal structure database analysis and quantum chemical computations. We first collected several crystal structures consisting of such interactions from the Cambridge Structural Database (CSD). Then, based on the CSD survey results, a series of model homodimers of organic chalcogenated cations were selected to theoretically study inter-cation 2Ch-2N ChBs for the first time. The dicationic complexes under investigation are unfavorable but metastable in gas phase. Immersion of these systems in solvents leads to a remarkable increase in dimer stability and produces stable ChB complexes. 2Ch-2N interactions in gas phase generally exhibit a positive electrostatic component, while the orbital and dispersion terms play a stabilizing role. When immersed in the solvent medium, the electrostatic interaction becomes more favorable, and the solvent energy contributes significantly to the stability of the complexes, resulting in attractive cation-cation ChBs. |
| WOS关键词 | HALOGEN ; ATOMS ; DEFINITION ; PNICOGEN |
| 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:001095585000001 |
| 出版者 | ELSEVIER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/307631]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Lu, Yunxiang |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China 2.East China Univ Sci & Technol, Sch Chem & Mol Engn, Key Lab Adv Mat, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Na,Han, Zijian,Lu, Yunxiang,et al. Dimeric cation-cation aggregates stabilized by 2Ch-2N chalcogen bonds: Crystallographic and theoretical evidences[J]. CHEMICAL PHYSICS,2024,576:10. |
| APA | Liu, Na,Han, Zijian,Lu, Yunxiang,Xu, Zhijian,Zhu, Weiliang,&Liu, Honglai.(2024).Dimeric cation-cation aggregates stabilized by 2Ch-2N chalcogen bonds: Crystallographic and theoretical evidences.CHEMICAL PHYSICS,576,10. |
| MLA | Liu, Na,et al."Dimeric cation-cation aggregates stabilized by 2Ch-2N chalcogen bonds: Crystallographic and theoretical evidences".CHEMICAL PHYSICS 576(2024):10. |
入库方式： OAI收割
来源：上海药物研究所
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