Masubuchi Tsugunosuke, Sugawara Yoshito, Nakajima Atsushi
Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan.
J Chem Phys. 2016 Dec 28;145(24):244306. doi: 10.1063/1.4973012.
Pentacene (CH, PEN) and perfluoropentacene (CF, PFP) are considered promising building blocks of organic semiconductors. Using gas-phase anion photoelectron spectroscopy, the adiabatic electron affinity of PEN and PFP molecules is determined to be 1.43 ± 0.03 and 2.74 ± 0.03 eV, respectively, and the S-T transition energies of PEN and PFP are evaluated to be 0.96 ± 0.06 and 0.72 ± 0.05 eV, respectively. Photoelectron spectra indicate that the vibronic coupling in PFP is stronger than that in PEN. Quantum chemistry calculations demonstrate that the strong vibronic coupling originates from significant structural displacement upon electron injection to PFP.
并五苯（CH，PEN）和全氟并五苯（CF，PFP）被认为是有机半导体中很有前景的构建单元。利用气相阴离子光电子能谱，确定PEN和PFP分子的绝热电子亲和能分别为1.43±0.03和2.74±0.03电子伏特，且PEN和PFP的S-T跃迁能量分别评估为0.96±0.06和0.72±0.05电子伏特。光电子能谱表明PFP中的振动电子耦合比PEN中的更强。量子化学计算表明，强振动电子耦合源于电子注入到PFP时显著的结构位移。
