Table 3.

Energy components of the cyclization step of MR-TADF dopants 1–4^a

Energy (kcal mol−1)	1	2	3	4
ΔG‡cyc	38.56	37.19	36.61	35.00
ΔGcyc	31.50	34.29	30.09	27.57

^aEnergies calculated at B3LYP-D3/Def2-TZVP//B3LYP-D3/Def2-SVP level of theory.