Results of electron hole and triplet level analyses^a.

	Sr	D	H	t	HDI	EDI	ΔES1–T1 (eV)
ZZ-NH2	0.657	1.78	2.75	−0.060	9.11	7.30	0.740
ZZ-Br	0.817	0.927	2.84	−1.055	6.92	7.05	1.14
ZZ-NN	0.641	1.98	2.88	0.118	8.86	7.30	0.650
ZZ-NN-H+	0.070	7.26	2.18	5.846	19.13	7.64	0.020
ZZ-EDA	0.646	1.86	2.79	0.281	9.06	7.30	0.650
ZZ-EDA-H+	0.090	4.78	2.07	3.634	19.68	7.73	0.050

^aNote, t: measure the degree of separation between holes and electrons. t > 0, implies that holes and electrons are sufficiently separated by charge transfer, while t values < 0 indicate a lack of appreciable separation between the holes and electrons along the charge transfer direction. Sr: the average overlap level of holes and electrons. D: the distance between the centroids of hole and the electron. H: the overall average distribution of holes and electrons. HDI: hole delocalization index. EDI: electron delocalization index. The D index is small, the t index is obviously negative, and the Sr is large, which is consistent with the formation of a locally excited state.