Orbital Effect-Induced Anomalous Anion-p Interactions between Electron-Rich Aromatic Hydrocarbons and Fluoride
文献类型：期刊论文
| 作者 | Shi, GS ; Yang, JR ; Ding, YH ; Fang, HP |
| 刊名 | CHEMPHYSCHEM
 |
| 出版日期 | 2014 |
| 卷号 | 15期号:12页码:2588—2594 |
| 关键词 | HALIDE RECOGNITION SOLID-STATE ION COMPLEXES RECEPTORS HYDROGEN BINDING RINGS GRAPHITE SYSTEMS |
| ISSN号 | 1439-4235 |
| 通讯作者 | shiguosheng@sinap.ac.cn ; yhdd@jlu.edu.cn |
| 英文摘要 | Anion-p interactions generally exist between an anion and an electron-deficient p-ring because of the electron-accepting character of the ring. In this paper, we report orbital effect-induced anomalous binding between electron-rich pi systems and F- through anion-p interactions calculated at the MP2/631+G(d,p) and omega B97X-D/6-31+G(d,p) levels of theory. We find that anion-p interactions between F- and electron-rich p rings increase markedly with increasing number of p electrons and size of the p rings. This is contrary to intuition because anion-p interactions would be expected to gradually decrease because of gradually increasing Coulombic repulsion between the negative charge of the anions and gradually increasing number of p electrons of the aromatic surfaces. Energy decomposition analysis showed that the key to this anomalous effect is the more effective delocalization of negative charge to the unoccupied pi* orbitals of larger p rings, which is termed an "orbital effect". |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000340480600025 |
| 公开日期 | 2015-03-13 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/14292]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Shi, GS,Yang, JR,Ding, YH,et al. Orbital Effect-Induced Anomalous Anion-p Interactions between Electron-Rich Aromatic Hydrocarbons and Fluoride[J]. CHEMPHYSCHEM,2014,15(12):2588—2594. |
| APA | Shi, GS,Yang, JR,Ding, YH,&Fang, HP.(2014).Orbital Effect-Induced Anomalous Anion-p Interactions between Electron-Rich Aromatic Hydrocarbons and Fluoride.CHEMPHYSCHEM,15(12),2588—2594. |
| MLA | Shi, GS,et al."Orbital Effect-Induced Anomalous Anion-p Interactions between Electron-Rich Aromatic Hydrocarbons and Fluoride".CHEMPHYSCHEM 15.12(2014):2588—2594. |
入库方式： OAI收割
来源：上海应用物理研究所
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