Anion Photoelectron Spectroscopy of Rubrene: Molecular Insights into Singlet Fission Energetics

作者：Tsunoyama Hironori; Nakajima Atsushi^*

来源：Journal of Physical Chemistry C, 2017, 121(38): 20680-20686.

DOI：10.1021/acs.jpcc.7b06900

Rubrene (C42H28, RUB) has been seen to be attractive as a promising building block for organic semiconductors. By means of gas-phase anion photoelectron spectroscopy, the adiabatic electron affinity for RUB molecules is determined to be 1.48 +/- 0.03 eV, and the S-0-T-1 and S-0-S(1)transition energies of RUB are evaluated to be 1.16 +/- 0.05 and 2.42 +/- 0.05 eV, showing the possibility of singlet fission in terms of energy. The photoelectron spectra indicate that the vibronic coupling in RUB is similar in the neutral electronic states of S-0, T-1, and S-1. Quantum chemistry calculation results demonstrate that the vibronic coupling in these states originates from their similarly restricted structural displacement upon photoexcitation. Molecular insights into energetics suggest the important role of a charge transfer state in singlet fission.

• 出版日期2017-9-28