Intersystem crossing in a dibenzofuran-based room temperature phosphorescent luminophore investigated by non-adiabatic dynamics.

The use of phosphorescent luminophores is highly beneficial in diverse high-technological and biological applications. Yet, because of the formally forbidden character of intersystem crossing, the use of heavy metals or atoms is usually necessary to achieve high quantum yields. This choice imposes serious constraints in terms of high device cost and inherent toxicity. In this contribution we resort to density functional based surface hopping non-adiabatic dynamics of a potential organic luminophore intended for room-temperature applications. We confirm that intersystem crossing is operative in a ps time-scale without requiring the activation of large-scale movements, thus confirming the suitability of the El Sayed-based strategy for the rational design of fully organic phosphorescent emitters.