Potential Thermally Activated Delayed Fluorescence Properties of a Series of 2,3-Dicyanopyrazine Based Compounds

Abstract

2,3-Dicyanopyrazine based acceptor was combined with a series of well studied donors to obtain donor-acceptor type potential thermally activated delayed fluorescence emitters. Their structural and electronic properties were computed theoretically at the level of density functional theory and time dependent density functional theory with the application of two different hybrid functionals and various basis sets. Almost all of the designed structures were computed to have the potential of being TADF compounds since they possess very narrow singlet-triplet gaps. Indeed, acridine-pyrazine (9) derivative was calculated to be the best candidate for the purpose among them.