物理化学学报 >> 2004, Vol. 20 >> Issue (09): 1172-1174.doi: 10.3866/PKU.WHXB20040923

研究简报 上一篇    

全氟代金刚烷及其自由基的理论研究

封学军;李前树   

  1. 北京理工大学理学院,爆炸灾害预防、控制国家重点实验室,北京　100081; 江南大学化学与材料工程学院,无锡　214036
  • 收稿日期:2004-04-07 修回日期:2004-05-08 发布日期:2004-09-15
  • 通讯作者: 李前树 E-mail:qsli@bit.edu.cn

Theoretical Studies on Perfluoroadamantane and Its Radicals

Feng Xue-Jun;Li Qian-Shu   

  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:2004-04-07 Revised:2004-05-08 Published:2004-09-15
  • Contact: Li Qian-Shu E-mail:qsli@bit.edu.cn

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摘要： 采用密度泛函理论(DFT)方法:BHLYP、B3LYP、BP86、BLYP,在全电子的双ζ基组加极化函数和弥散函数(DZP＋)基组下,计算了全氟代金刚烷(C10F16)及其自由基(C10F15)的总能量、优化几何构型、电子亲和势和谐振频率.在B3LYP水平上所得到的可靠绝热电子亲和势(EAad)分别为: C10F16, 1.06 eV; C10F15, 4.11和 3.03 eV.

关键词: 密度泛函理论, 电子亲和势, 金刚烷, 自由基

Abstract: 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.

Key words: Density functional theory (DFT), Electron affinity, 　Perfluoroadamantane, Radical