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

Hironori Tsunoyama; Atsushi Nakajima

doi:10.1021/acs.jpcc.7b06900

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

Hironori Tsunoyama, Atsushi Nakajima

Department of Chemistry

Research output: Contribution to journal › Article

5 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	20680-20686
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	121
Issue number	38
DOIs	https://doi.org/10.1021/acs.jpcc.7b06900
Publication status	Published - 2017 Sep 28

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Energy(all)
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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Tsunoyama, H., & Nakajima, A. (2017). Anion Photoelectron Spectroscopy of Rubrene: Molecular Insights into Singlet Fission Energetics. Journal of Physical Chemistry C, 121(38), 20680-20686. https://doi.org/10.1021/acs.jpcc.7b06900

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abstract = "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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