Theoretical study of the interplay between double chalcogen-bonding interactions and halogen bonds in ditopic molecular module systems
文献类型：期刊论文
| 作者 | Wu, Han1; Lu, Yunxiang1; Peng, Changjun1; Xu, Zhijian2 ; Liu, Honglai1
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| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2021-04-01 |
| 卷号 | 1198页码:10 |
| 关键词 | Double chalcogen bonds Halogen bonds Energetic effects Ditopic modules Theoretical calculations |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2021.113182 |
| 通讯作者 | Lu, Yunxiang(yxlu@ecust.edu.cn) |
| 英文摘要 | The interplay between double chalcogen-bonding interactions and halogen bonds that coexist in the complexes of ditopic chalcogenazolo-pyridine modules was investigated through the analysis of the crystal structures collected and theoretical calculations. Weak energetic effects are observed in the studied complexes, and these two interactions thus show some additive characters, which can be ascribed to the formation of double interactions with a cyclic motif. The computational tools of atoms in molecules, noncovalent interaction index, and natural bond orbital were also used to characterize the interactions as well as to analyze how these two interactions mutually influence each other. |
| 资助项目 | National Natural Science Foundation of China[22078085] ; National Natural Science Foundation of China[91834301] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000635275900003 |
| 出版者 | ELSEVIER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/295295]  |
| 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, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Han,Lu, Yunxiang,Peng, Changjun,et al. Theoretical study of the interplay between double chalcogen-bonding interactions and halogen bonds in ditopic molecular module systems[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2021,1198:10. |
| APA | Wu, Han,Lu, Yunxiang,Peng, Changjun,Xu, Zhijian,&Liu, Honglai.(2021).Theoretical study of the interplay between double chalcogen-bonding interactions and halogen bonds in ditopic molecular module systems.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1198,10. |
| MLA | Wu, Han,et al."Theoretical study of the interplay between double chalcogen-bonding interactions and halogen bonds in ditopic molecular module systems".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1198(2021):10. |
入库方式： OAI收割
来源：上海药物研究所
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