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Solvent Dependence of Structural Dynamics and Spin-flip Processes in 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (ortho-3CzBN)

preprint
revised on 13.04.2020 and posted on 15.04.2020 by Masaki Saigo, Kiyoshi Miyata, Hajime Nakanotani, Chihaya Adachi, Ken Onda
We have investigated the solvent-dependence of structural changes along with intersystem crossing of a thermally activated delayed fluorescence (TADF) molecule, 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (o-3CzBN), in toluene, tetrahydrofuran, and acetonitrile solutions using time-resolved infrared (TR-IR) spectroscopy and DFT calculations. We found that the geometries of the S1 and T1 states are very similar in all solvents though the photophysical properties mostly depend on the solvent. In addition, the time-dependent DFT calculations based on these geometries suggested that the thermally activated delayed fluorescence process of o-3CzBN is governed more by the higher-lying excited states than by the structural changes in the excited states.

History

Email Address of Submitting Author

konda@chem.kyushu-univ.jp

Institution

Kyushu University

Country

Japan

ORCID For Submitting Author

0000-0003-1724-2009

Declaration of Conflict of Interest

No conflict of interest

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