Table 3.

Electro-optic properties of 7a–j.

Compound	E½ (ox.) [V]a	HOMO/ LUMO calcd. [eV]b	νmax (vis) [nm]c	Eg opt. [eV]d	Eg calcd. [eV]b
7a	+0.52	−5.16/−2.51	287	2.27	2.65
7b	+0.22	−5.21/−2.57	297	2.23	2.63
7c	+1.07	−5.23/−2.93	297	2.18	2.60
7d	+0.29	−4.89/−2.36	296	2.09	2.55
7e	+0.65	−5.58/−2.96	286	2.27	2.62
7f	+0.76	−5.61/−2.98	290	2.24	2.63
7g	+0.43	−5.20/−2.69	290	2.28	2.51
7h	+0.55	−5.33/−2.69	289	2.26	2.65
7i	+0.60	−5.27/−2.32	283	2.49	2.95
7j	+0.62	−5.10/−2.40	283	2.36	2.70

^aBy cyclic voltammetry, referenced against Fc/Fc⁺. ^bDFT: Calculated with the B3LYP-6-31G(d,p) basis set using Gaussian 09 Rev.D.01. ^cIn CH₂Cl₂. ^dDetermined from the onset (Tauc) of the lowest energy visible absorption band.