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

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 (S 1 ) and triplet (T 1 ) states as well as the ground state (S 0 ). We revealed that the similarity of the potential surfaces between T 1 and S 0 suppresses the nonradiative decay and causes the high fluorescence quantum yield via TADF process.