Polymorphism-dependent room-temperature phosphorescence of a persulfurated benzene

Abstract

Persulfurated benzenes are efficient room-temperature phosphorescent materials whose emission strongly depends on solid-state organization. We report two polymorphs (I and II) of A6-iPr exhibiting distinct RTP colors arising from different molecular conformations in the crystal lattice. Quantum chemical calculations reveal how conformation and intermolecular interactions govern the nature of the emissive triplet state.