The photophysical properties of sulfone-based TADF emitters in relation to their structural properties

In this work, thermally activated delayed fluorescence (TADF) of a series of emitters with sulfone-based acceptor moieties was studied by density functional theory (DFT) methods. Sulfone derivatives were shown to be high performing TADF emitters over recent years. When discussing the TADF efficiency, various properties, such as the singlet-triplet energy gap (ΔE_ST), spin-orbit coupling (SOC) and the nature of states, stand out due to their roles in reverse intersystem crossing (RISC). Here, we mainly focused on three important structural parameters that affect the intersystem crossing (ISC) and RISC pathways and their efficiencies. These three parameters are: (1) the effect of meta- and para-conjugation, (2) the effect of rigid acceptor moieties and (3) the effect of the phenyl bridge on photophysical properties.