Triangular Interchalcogen Interactions: A Joint Crystallographic Data Analysis and Theoretical Study
文献类型：期刊论文
| 作者 | Wang, Ranran1; Lu, Yunxiang1; Xu, Zhijian2 ; Liu, Honglai1
|
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2021-05-20 |
| 卷号 | 125期号:19页码:4173-4183 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.1c03244 |
| 通讯作者 | Lu, Yunxiang(yxlu@ecust.edu.cn) |
| 英文摘要 | Noncovalent chalcogen-chalcogen interactions are being actively investigated from both crystallographic and theoretical viewpoints in recent years. According to our search of the Cambridge Structural Database (CSD), a huge number of crystal structures containing triangular Ch(3) synthons were extracted. On the basis of the results of the CSD survey, a series of trimeric complexes of organic divalent chalcogen molecules were selected to model such interaction motifs. Similar to that in conventional chalcogen bonds, triangular interchalcogen interactions become gradually stronger along the sequence of Ch = S, Se, Te. Particularly, hydrogen bonds between the chalcogen centers and the H atoms in the substituents occur, which play a significant role in stabilizing the Ch(3) motifs in the trimers. Through multibody energy calculations, the complexes under study exhibit no or only weak cooperativity. Finally, the differences between the Ch(3) interaction motifs and the well-studied windmill X-3 bonding (X means halogen and this is halogen bond) patterns were elucidated. |
| WOS关键词 | CHALCOGEN-CHALCOGEN INTERACTIONS ; MAIN-GROUP THERMOCHEMISTRY ; HALOGEN INTERACTIONS ; CRYSTAL-STRUCTURES ; SELF-ORGANIZATION ; HYDROGEN-BONDS ; BASIS-SETS ; CATION-PI ; COOPERATIVITY ; INTERPLAY |
| 资助项目 | National Natural Science Foundation of China[22078085] ; National Natural Science Foundation of China[91834301] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000655618400015 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/297080]  |
| 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 | Wang, Ranran,Lu, Yunxiang,Xu, Zhijian,et al. Triangular Interchalcogen Interactions: A Joint Crystallographic Data Analysis and Theoretical Study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2021,125(19):4173-4183. |
| APA | Wang, Ranran,Lu, Yunxiang,Xu, Zhijian,&Liu, Honglai.(2021).Triangular Interchalcogen Interactions: A Joint Crystallographic Data Analysis and Theoretical Study.JOURNAL OF PHYSICAL CHEMISTRY A,125(19),4173-4183. |
| MLA | Wang, Ranran,et al."Triangular Interchalcogen Interactions: A Joint Crystallographic Data Analysis and Theoretical Study".JOURNAL OF PHYSICAL CHEMISTRY A 125.19(2021):4173-4183. |
入库方式： OAI收割
来源：上海药物研究所
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