Fig. 3: Theoretical calculations.
From: Full-color programmable high temperature afterglow polymers based on single-molecule emitters
a, b Potential energy surface scans for the S₀ and T₁ states of TPCA-4, and (c) schematic illustration of TPCA-4 with different conformations (T: twisted) calculated using M06-2X/def2SVP. (T₁ first triplet excited state, PES potential energy surface, ³T-T₁ triplet twisted T₁ state, I intermediate).
