[22p-B104-1~14] 12.4 Organic light-emitting devices and organic transistors

[22p-B104-7] Understanding of multiple resonance thermally activated delayed fluorescence through quantum chemistry calculations

〇Katsuyuki Shizu¹, Hironori Kaji¹ (1.Kyoto Univ.)

Keywords:multiple resonance, delayed fluorescence, rate constant

Thermally activated delayed fluorescence (TADF) molecules with multiple-resonance electronic structures have attracted interest because of their high TADF efficiency and narrow emission spectra. This study presents a comprehensive understanding of the TADF mechanism for a representative multiple-resonance TADF molecule, DABNA-1. Using the equation-of-motion coupled-cluster singles and doubles method and Fermi’s golden rule, we successfully reproduced rate constants for intersystem crossing (ISC) and reverse intersystem crossing (RISC) of DABNA-1. We found that the ISC and RISC in DABNA-1 occurred via a higher triplet state (T2).