CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Orbital Effect-Induced Anomalous Anion-p Interactions between Electron-Rich Aromatic Hydrocarbons and Fluoride
Shi, GS; Yang, JR; Ding, YH; Fang, HP; shiguosheng@sinap.ac.cn; yhdd@jlu.edu.cn
2014
Source PublicationCHEMPHYSCHEM
ISSN1439-4235
Volume15Issue:12Pages:2588—2594
AbstractAnion-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".
KeywordHalide Recognition Solid-state Ion Complexes Receptors Hydrogen Binding Rings Graphite Systems
Indexed BySCI
Language英语
WOS IDWOS:000340480600025
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/14292
Collection中科院上海应用物理研究所2011-2019年
Corresponding Authorshiguosheng@sinap.ac.cn; yhdd@jlu.edu.cn
Recommended Citation
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,shiguosheng@sinap.ac.cn,&yhdd@jlu.edu.cn.(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.
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