TY - JOUR
T1 - Anion Photoelectron Spectroscopy of Rubrene
T2 - Molecular Insights into Singlet Fission Energetics
AU - Tsunoyama, Hironori
AU - Nakajima, Atsushi
N1 - Funding Information:
The authors are grateful to Mr. Y. Kitade and Dr. N. Ando for their initial experimental contributions. This work is partly supported by a program entitled “Exploratory Research for Advanced Technology (ERATO)” as Nakajima Designer Nanocluster Assembly Project of Japan Science and Technology Agency (JST) in 2009−2016, and also is partly supported by JSPS KAKENHI of Scientific Research (A) Grant Number 15H02002.
PY - 2017/9/28
Y1 - 2017/9/28
N2 - 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 S0-T1 and S0-S1 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 S0, T1, and S1. 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.
AB - 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 S0-T1 and S0-S1 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 S0, T1, and S1. 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.
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U2 - 10.1021/acs.jpcc.7b06900
DO - 10.1021/acs.jpcc.7b06900
M3 - Article
AN - SCOPUS:85030464364
VL - 121
SP - 20680
EP - 20686
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 38
ER -