Efficient and Long-Lived Room-Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs

. Thus, the descriptors (γ = α × β, β) can be employed to describe the RTP character of organic molecules. From hybrid quantum mechanics and molecular mechanics (QM/MM) calculations, we illustrated the relationships among the descriptors (γ, β), phosphorescence efficiency and lifetime, and spin-orbit coupling constants. We stressed that the large γ and β values are favorable for the strong and long-lived RTP in organic materials. Experiments have reported confirmations of these molecular design rules.