Table 1.

Comparison of experimental and theoretical optical and electrochemical properties

iso-I	Solvent	λmax [nm]		Attenuation at λmax		E1/2 [V] (V vs Fc/Fc+)	Exciton binding energycalc. [eV]
		Exp	Calc	fcalc	εexp [M−1 cm−1]
25	Toluene	508	508	0.1422	2882
	MeCN	503	508	0.1366	2596	− 1.12a	4.30
	MeOH	512	526	0.0932	1936
27	Tolueneb	400	449	0.1733	12,006
	MeCNb	396	451	0.1655	10,865	− 1.01a	4.18
	MeOHb	402	459	0.2239	13,313
30	Toluene	484	492	0.1748	4962
	MeCN	485	497	0.1496	5277	− 1.13	4.30
	MeOH	494	504	0.1650	4046
31	Toluene	485	490	0.1999	3985
	MeCN	482	493	0.1712	3501	− 1.11	4.69
	MeOH	483	497	0.174	2783
35	Toluene	487	486	0.1995	4689
	MeCN	483	490	0.1783	4773	− 1.15a	4.64
	MeOH	482	497	0.1821	2780
36	Toluene	474	487	0.3019	9935
	MeCN	472	487	0.2727	10,695	− 0.90	4.82
45	Toluene	484	482	0.3967	5105
	MeCN	478	487	0.1884	4208	− 1.16a	4.74
	MeOH	481	496	0.1870	4473
46	Toluene	489	496	0.1492	5198
	MeCN	483	501	0.1286	4440	− 1.19	4.63
	MeOH	485	509	0.1256	4067
47	Toluene	493	501	0.1594	4154
	MeCN	493	507	0.1361	3784	− 1.20	4.56
	MeOH	495	515	0.1330	3671

The experimentally obtained λ_max and the corresponding molar attenuation coefficient (ε_exp) are compared to the calculated S₀ → S₁ transition properties at the TD-PBE0/cc-pVDZ level of theory. The value of E_1/2 obtained by cyclic voltammetry in acetonitrile are referenced versus Fc/Fc⁺. The exciton binding energy was obtained from the analysis of obtained data with the Multiwfn software. A complete list of computed optical and electrochemical data can be found in the SI

^aDetermined from computational results, corrected by the parametrisation scheme described below

^bλ_max as S₀–S₂ transition band, since the S₀–S₁ transition does not build up to a local maximum, leading to a formal increased error