Modulating Efficiency and Color of Thermally Activated Delayed Fluorescence by Rationalizing the Substitution Effect.

Concerning the geometrical effect, it is negligible (≤±1 kcal/mol) for 20 of the 33 derivatives under study, with the largest positive effects mainly found for the −NO 2 derivatives. Similarly to the analysis of the rISC efficiency ( Figure 4 ), we have first examined the dependence of Δ E S1–S0 G from the modulus of the chromophore’s structure displacement ( Figure S7 ), also in this case not identifying a clear trend.

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The results obtained can be rationalized as follows: for group 1D, we observe a limited modulation of both S 1 CT and T 1 SD acceptor indexes (<±0.15), therefore resulting in an almost insignificant differential effect on Δ E S1–T1 .

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