Perfluorinated Polycyclic Aromatic Hydrocarbons: Anthracene, Phenanthrene, Pyrene, Tetracene, Chrysene, and Triphenylene
The properties of perfluoroanthracene (1-C14F10), perfluorophenanthrene (2-C14F10), perfluoropyrene (C16F10), perfluorotetracene (1-C18F12), perfluorochrysene (2-C18F12), and perfluorotriphenylene (3-C18F12) and their radical anions have been studied using density functional theory (DFT). Three measures of neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The vibrational frequencies of these perfluoro PAHs and their radical anions are also examined. The predicted adiabatic electron affinities (DZP++B3LYP) are: 1.84 eV, 1-C14F,o; 1.41 eV, 2-C14F10; 1.72 eV, C16F10; 2.39 eV, 1-C18F12; 1.83 eV (Ci symmetry) and 1.88 eV (C2 symmetry), 2-C18F12; and 1.69 eV, 3C18F12. The perfluorotetracene is clearly the most effective electron captor. Perfluorophenanthrene, perfluoropyrene, perfluorochrysene, and perfluorotriphenylene, as well as their radical anions deviate from planarity. For example, the nonplanar perfluorochrysene structures are predicted to lie 7-13 kcal/mol below the pertinent C2h stationary points.
Xuejun Feng Qianshu Li Jiande Gu F.Albert Cotton Yaoming Xie Henry F.Schaefer Ⅲ
School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, China Department of Chemistry, Beijing Institute of Technology, Beijing 100081, China Drug Design & Discovery Center, Shanghai Institute of Materia Medica CAS, Shanghai 201203, China Department of Chemistry, Texas A&M University, College Station, Texas 77843 Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602
国际会议
武汉
英文
735-742
2010-09-01（万方平台首次上网日期，不代表论文的发表时间）