全氟代蒽、菲、芘、并四苯、1,2苯并菲及三苯围苯的量子化学计算

采用密度泛函理论方法(DFT):BHLYP,B3LYP,BP86,BLYP,在全电子的双ξ基组加极化函数和弥散函数(DZP )基组下,计算了全氟代多环芳香族碳氢化合物:全氟代蒽(1-C14F10)、全氟代菲(2-C14F10)、全氟代芘(C16F10)、全氟代并四苯(1-C18F12)、全氟代1,2苯并菲(2-C18F12)及全氟代三苯围苯(3-C18F12)的总能量、优化几何构型、电子亲合势和谐振频率.在B3LYP水平上得到了可靠的绝热电子亲合势(EAad):1-C14F10为1.84 eV;2-C14F10为1.41 eV;C16F10为1.72 eV;1-C18F12为2.39 eV;2-C18为F121.83 eV(Ci)和1.88 eV(C2);3-C18F12为1.69 eV.

Theoretical Studies on Perfluoro Polycyclic Aromatic Hydrocarcons (PAHs)

The optimized geometries,electron affinities,and vibrational frequencies of perfluoroanthracene(1-C14F10),perfluorophenanthrene(2-C14F10),perfluoropyrene(C16F10),perfluorotetracene(1-C18F12),perfluorochrysene(2-C18F12),and perfluorotriphenylene(3-C18F12) have been studied based on four density functional theory(DFT) in conjunction with DZP basis sets.Three measurements 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 predicted adiabatic electron affinities(DZP B3LYP) are: 1.84 eV,1-C14F10;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,3-C18F12.