Maximizing TADF via Conformational Optimization

We investigate a new strategy to enhance thermally activated delayed fluorescence (TADF) in organic light-emitting diodes (OLEDs). Given that the TADF rate of molecule depends on its conformation, we hypothesize there exists conformation maximizes rate. To test this idea, use time-dependent density functional theory (TDDFT) simulate rates several emitters while varying their geometries select subspace internal coordinates. find geometric changes can increase up 3 orders magnitude with respect minimum energy and simulated even be brought into submicrosecond time scales under right conditions. Furthermore, enhancement maintained conformational might within reach modern synthetic chemistry. Analyzing maximum extract number structural motifs provide useful handle donor–acceptor (DA) system. The incorporation engineering technology could usher paradigm OLEDs.