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Citation: Feng Xue-Jun, Li Qian-Shu. Theoretical Studies on Perfluoroadamantane and Its Radicals[J]. Acta Physico-Chimica Sinica, ;2004, 20(09): 1172-1174. doi: 10.3866/PKU.WHXB20040923 shu

Theoretical Studies on Perfluoroadamantane and Its Radicals

1.
State Key Laboratory of Prevention and Contral of Explosion Disasters, School of Science, Beijing Institute of Technology, Beijing　100081; School of Chemical and Material Engineering, Southern Yangtze University, Wuxi　214036

Received Date: 7 April 2004
Available Online: 15 September 2004

The optimized geometries, electron affinities, and vibrational frequencies of perfluoroadamantine (C10F16) and its radicals(C10F15) have been studied using four density functional theory(DFT) methods in conjunction with DZP＋ basis sets. Three measures of neutral/anion energy differences reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The reliable predicted adiabatic electron affinities(DZP＋ B3LYP) are: 1.06 eV (for C10F16), 4.11 and 3.03 eV for the two C10F15 radicals. It is clear that the perfluorination of hydrocarbons dramatically improve the ability to bind an electron and perfluoroadamantane is an effective electron acceptor and may thus be useful in the study of new materials and new reactions.
- Density functional theory (DFT);Electron affinity;　Perfluoroadamantane;Radical
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