TABLE 2.

Photophysical properties of R ₁ IR ₂ and R ₁ SR ₂ according to ACN and computational calculations.

	λ abs (nm)	ε (× 103)	λ ems (nm)	∆v (nm)	ՓF (%)	Eg (eV)	Absorption (S0 → Sn)				Fluorescence (Sn→S0)
							Sn	Orbital contribution	∆E (eV)	f	Sn	∆E (eV)	f
BIB	325	8.77	445	120	32.6	3.86	S1	[H] → [L]: 96.3%	3.954	0.12	S1′	3.463	0.22
BSB	347	31.42	—	—	0.8	4.12	S3	[H-1] → [L]: 75.5%	3.552	0.39	S2′	3.393	0.58
BIM	324	9.59	439	115	59.2	3.79	S1	[H]→[L]: 96.4%	3.955	0.12	S1′	3.508	0.23
BSM	348	62.75	—	—	0.9	4.08	S3	[H-1] → [L]: 81.9%	3.539	0.28	S2′	3.375	0.57
CIB	325	9.99	370	45	3.8	2.03	S1	[H]→[L]: 95.9%	3.942	0.13	S1′	3.482	0.23
CSB	353	54.45	—	—	1.1	3.84	S6	[H-2] → [L]: 60.1%	3.538	0.28	S5′	3.495	0.55
CIC	328	13.32	370	42	8.2	1.85	S1	[H-4] → [L]: 95.5%	3.932	0.16	S1′	3.335	0.22
CSC	349	62.16	—	—	0.9	3.81	S11	[H-3] → [L]: 61.0%	3.519	0.30	S6′	3.461	0.36
CID	325	10.36	370	45	5.1	1.96	S1	[H-2] → [L]: 95.8%	3.936	0.13	S1′	3.469	0.23
CSD	348	46.74	—	—	1.4	3.79	S9	[H-2] → [L]: 66.7%	3.540	0.27	S3′	3.638	0.53
CIM	325	13.82	371	46	4.6	1.80	S1	[H-2] → [L]: 96.0%	3.946	0.14	S1′	3.496	0.23
CSM	348	38.32	—	—	1.8	3.86	S4	[H-1] → [L]: 56.5%	3.502	0.29	S4′	3.451	0.65
DIB	325	8.46	446	121	26.4	3.86	S1	[H]→[L]: 96.2%	3.953	0.12	S1′	3.455	0.22
DSB	351	50.78	—	—	0.1	4.13	S3	[H-1] → [L]: 71.7%	3.550	0.36	S2′	3.401	0.57
DID	325	7.19	447	122	26.5	3.85	S1	[H]→[L]: 96.1%	3.947	0.12	S1′	3.449	0.22
DSD	347	37.41	—	—	0.1	4.14	S3	[H-1] → [L]: 64.3%	3.553	0.31	S2′	3.414	0.56
DIM	324	9.17	440	116	62.9	3.77	S1	[H]→[L]: 96.3%	3.950	0.12	S1′	3.484	0.22
DSM	347	44.56	—	—	0.1	4.09	S3	[H-1] → [L]: 76.9%	3.541	0.25	S2′	3.379	0.56

The molar absorption coefficient (ɛ) (M⁻¹ cm⁻¹), stock shift (∆v), and fluorescence quantum yield (Փ_F) were measured in DMSO and toluene for R ₁ IR ₂ and R ₁ SR ₂, with 9,10-Diphenylanthracene (Փ_F = 0.90 in cyclohexane) being used as a reference; the oscillator strength (f), the energy gap (E_g) between the HOMO and LUMO levels, and the energy gap (∆E) between S₀ and S_n/S_n′ were not observed.