Numerical simulation for the PL quantum yield of the coordination copolymers

The essence of the simulation is given in the Numerical simulation for the PL property section and Fig. 6; here, complementary information is described. We assumed that the two dipyrrinato ligands at the termini of the strand were adjacent to each other for the simplicity of the simulation. The probability of exciton transfer between two dipyrrinato ligands (p) was defined as p = αβ, where α reflects the energy migration type (paths 1 to 4 in Fig. 6B) and β is determined by the combination of the exciton donor and acceptor dipyrrinato ligands: α (path 1) = 0.75, α (path 2) = 0.2, α (path 3) = 0, α (path 4) = 0.05, β (DL1→DL1) = β (DL3→DL1) = β (DL3→DL3) = 1, and β (DL1→DL3) = 0. The α values for paths 2 and 4 correspond to a distance decay with a Förster radius of 1.5 nm. The probabilities (ϕ) of PL emission after the Nth exciton hop were set as follows: ϕ (DHomo-L3) = 0.10, ϕ (DHomo-L1) = 0.03, and ϕ (DHetero-L3) = ϕ (DHetero-L1) = 0.40. The ϕ values for DHomo-L3 and DHomo-L1 were determined from ϕPL of Homo-3 and Homo-1, while those of DHetero-L3 and DHetero-L1 were assumed from the fact that a mononuclear heteroleptic bis(dipyrrinato)zinc(II) complex showed quantitative intramolecular, interligand exciton transfer and that it showed higher PL quantum yield than corresponding homoleptic complexes (40, 44). A homemade program was implemented to conduct the numerical simulation.

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