Characterization of Excited States in a Multiple-Resonance-Type Thermally Activated Delayed Fluorescence Molecule Using Time-resolved Infrared Spectroscopy

08 February 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We have investigated the correlation between the photophysical properties and the excited-state detailed characteristics in a multiple-resonance-type thermally activated delayed fluorescence (TADF) molecule, DABNA-1, using time-resolved infrared vibrational spectroscopy. In comparison of the distinctive vibrational spectra in the fingerprint region, 1000 - 1700 cm-1, to the simulated spectra by density functional theory calculations, we found the best calculation condition. On the basis of the calculations, we determined the excited-state geometries and molecular orbitals of the lowest excited singlet (S1) and triplet (T1) states as well as the ground state (S0). We revealed that the similarity of the potential surfaces between T1 and S0 suppresses the nonradiative decay and causes the high fluorescence quantum yield via TADF process.


Time-resolved Infrared Spectroscopy
Thermally Activated Delayed Fluorescence
Organic Light Emitting Diode
DFT calculations


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