2Ch-2N Square Chalcogen Bonds between Pairs of Radicals: A Case Study of 1,2,3,5-Dichalcogenadiazolyl Derivatives
文献类型：期刊论文
| 作者 | Wen, Congtao1,2; Shi, Yulong3; Lu, Yunxiang1,2; Xu, Zhijian3 ; Liu, Honglai1,2
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2021-10-07 |
| 卷号 | 125期号:39页码:8572-8580 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.1c05439 |
| 通讯作者 | Lu, Yunxiang(yxlu@ecust.edu.cn) |
| 英文摘要 | Specific 2Ch-2N square interactions between pairs of heterocyclic rings have been the target of many recent crystallographic and computational studies. According to our search of the Cambridge Structural Database (CSD), a number of crystal structures of the derivatives of 1,2,3,5-dichalcogenadiazolyl (DChDA) radicals, which consist of 2Ch-2N square motifs in the dimer units, were extracted. On the basis of the CSD survey results, a set of dimeric complexes of DChDA-based radicals with diverse aryl substituents at the 4-position were selected to model such squares. Similar to that in conventional chalcogen bonds, 2Ch-2N square interactions become stronger as the atomic size of chalcogens increases. Both the orbital term and electrostatics contribute significantly to the attraction of these interactions, while the dispersion contribution is small but unneglectable. Some five-membered aryl substituents, such as imidazole, thiazole, and oxazole, produce markedly enhanced square interactions, leading to a pronounced influence on the distribution of spin populations on DChDA rings. |
| WOS关键词 | CRYSTAL-STRUCTURES ; DENSITY FUNCTIONALS ; 1,2,3,5-DITHIADIAZOLYL ; SCHEME ; CHARGE |
| 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:000707037900006 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/298460]  |
| 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, State Key Lab Chem Engn, Shanghai 200237, Peoples R China 2.East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China 3.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 | Wen, Congtao,Shi, Yulong,Lu, Yunxiang,et al. 2Ch-2N Square Chalcogen Bonds between Pairs of Radicals: A Case Study of 1,2,3,5-Dichalcogenadiazolyl Derivatives[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2021,125(39):8572-8580. |
| APA | Wen, Congtao,Shi, Yulong,Lu, Yunxiang,Xu, Zhijian,&Liu, Honglai.(2021).2Ch-2N Square Chalcogen Bonds between Pairs of Radicals: A Case Study of 1,2,3,5-Dichalcogenadiazolyl Derivatives.JOURNAL OF PHYSICAL CHEMISTRY A,125(39),8572-8580. |
| MLA | Wen, Congtao,et al."2Ch-2N Square Chalcogen Bonds between Pairs of Radicals: A Case Study of 1,2,3,5-Dichalcogenadiazolyl Derivatives".JOURNAL OF PHYSICAL CHEMISTRY A 125.39(2021):8572-8580. |
入库方式： OAI收割
来源：上海药物研究所
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