Pentavalent pnictogen bonds involving triarylpnictogen catecholates as strong Lewis acids: Crystallographic survey and theoretical analysis
文献类型：期刊论文
| 作者 | Liu, Ruotong1; Han, Zijian2; Lu, Yunxiang1; Xu, Zhijian2 ; Zhu, Weiliang2
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| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2025-06-01 |
| 卷号 | 1248页码:9 |
| 关键词 | Pentavalent PnBs Triarylpnictogen(V) catecholates CSD search Theoretical |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2025.115171 |
| 英文摘要 | As a novel class of Lewis acids, triarylpnictogen(V) catecholate compounds have attracted increasing attention in anion binding and transport, supramolecular chemistry, and organocatalysis. In this work, pentavalent pnictogen bonds (PnBs) formed by these compounds and chloride ion were investigated in detail via the combination of crystallographic data analysis and quantum chemical calculations. Owing to the much shorter intermolecular distances and the considerably more negative binding energies, pentavalent PnBs show a remarkably enhanced strength compared with conventional trivalent PnBs, leading to a greater degree of covalency for hypervalent PnBs. Energy decomposition analysis revealed that both the electrostatic and the orbital terms contribute significantly to the attraction of pentavalent PnBs, while the Pauli repulsion term plays an important role in rationalizing the observed Lewis acidic tendency of pnictogens. In addition, the influence of different substituents either in the phenyl rings or in the catecholate group was also examined for these interactions. |
| WOS关键词 | DEFINITION ; VALENCE ; DENSITY ; RADII ; ATOMS |
| 资助项目 | National Natural Science Foundation of China[22078085] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:001446450700001 |
| 出版者 | ELSEVIER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/316662]  |
| 专题 | 新药研究国家重点实验室 |
| 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, 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 | Liu, Ruotong,Han, Zijian,Lu, Yunxiang,et al. Pentavalent pnictogen bonds involving triarylpnictogen catecholates as strong Lewis acids: Crystallographic survey and theoretical analysis[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2025,1248:9. |
| APA | Liu, Ruotong,Han, Zijian,Lu, Yunxiang,Xu, Zhijian,&Zhu, Weiliang.(2025).Pentavalent pnictogen bonds involving triarylpnictogen catecholates as strong Lewis acids: Crystallographic survey and theoretical analysis.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1248,9. |
| MLA | Liu, Ruotong,et al."Pentavalent pnictogen bonds involving triarylpnictogen catecholates as strong Lewis acids: Crystallographic survey and theoretical analysis".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1248(2025):9. |
入库方式： OAI收割
来源：上海药物研究所
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