Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison
文献类型：期刊论文
| 作者 | Lu, Ling1,2; Lu, Yunxiang1,2; Zhu, Zhengdan3; Liu, Honglai1,2 |
| 刊名 | JOURNAL OF MOLECULAR MODELING
 |
| 出版日期 | 2020 |
| 卷号 | 26期号:1页码:12 |
| 关键词 | sigma-Hole interactions Catalysis Comparison Binding strength Activity |
| ISSN号 | 1610-2940 |
| DOI | 10.1007/s00894-019-4275-1 |
| 通讯作者 | Lu, Yunxiang(yxlu@ecust.edu.cn) |
| 英文摘要 | Although halogen bond (XB), a typical sigma-hole noncovalent interaction, has been widely exploited in organocatalysis within the last two decades, only very recently has its sister sigma-hole interactions, such as chalcogen bond (ChB) and pnictogen bond (PnB), begun to be explored for potential applications in catalysis. Herein, a detailed comparison investigation of PnB, ChB, and XB interactions in catalytic systems was performed from a theoretical point of view. Owing to the excellent properties of the pentafluorophenyl moiety (C6F5) in catalysis, the complexes of (C6F5)(3)Pn, (C6F5)(2)Ch, and C6F5X with chloride ion were firstly studied. Then, we successively substituted C6F5 by phenyl groups, to examine the influence of substituents on the characteristics of such interactions. In addition, several halogen-bonded complexes between the donor 1,3,5-trifluoro-2,4,6-triiodobenzene (C6F3I3) and heavier Pn and Ch species as acceptors were also investigated. Our calculations showed that the interactions become gradually stronger upon going from row 3 to 5 and from main group VII to V, which correlates well with the experimental observations. As the strength of the interactions enhances, the contribution of electrostatics to the attraction increases, while the orbital term contribution becomes smaller. Particularly, the significant differences between the three types of sigma-hole interactions found in catalysis and anion transport were clarified. |
| WOS关键词 | BASIS-SETS ; PNICOGEN ; CHARGE ; ORGANOCATALYSIS ; CHEMISTRY ; CHLORINE ; HYDROGEN ; ELEMENTS ; DENSITY ; DESIGN |
| 资助项目 | National Natural Science Foundation of China[21,473,054] ; National Natural Science Foundation of China[91,834,301] |
| WOS研究方向 | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000511338700003 |
| 出版者 | SPRINGER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/281618]  |
| 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, Key Lab Adv Mat, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China 2.East China Univ Sci & Technol, Dept Chem, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lu, Ling,Lu, Yunxiang,Zhu, Zhengdan,et al. Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison[J]. JOURNAL OF MOLECULAR MODELING,2020,26(1):12. |
| APA | Lu, Ling,Lu, Yunxiang,Zhu, Zhengdan,&Liu, Honglai.(2020).Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison.JOURNAL OF MOLECULAR MODELING,26(1),12. |
| MLA | Lu, Ling,et al."Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison".JOURNAL OF MOLECULAR MODELING 26.1(2020):12. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。