The role of percent volume buried in the characterization of copper (I) complexes for lighting purposes

Abstract

The usefulness of percent volume buried (%Vbur) as a readily quantifiable property is investigated with regard to [Cu(NN)(PP)]+ complexes of interest for lighting purposes. Photoluminescence quantum yields (PLQYs) and single crystal X-ray structures of 100 reported compounds were assembled, %Vbur of the ligand systems were calculated and analyzed for correlations. We found that increased shielding of the central Cu(I) cation relying on shared contributions of both (NN) and (PP) ligand systems led to increased PLQYs. These findings are of relevance for future characterizations of Cu(I)-based complexes and their photophysical behavior in the solid-state.