Table 3.

Data from DFT calculations and CV measurements for chromophores.

Chromophores	EHOMO/eV	ELUMO/eV	ΔE/eV	$\mathit{\beta }$max/10−30 esu	μ (D)
A	−6.10	−2.08	4.01	225	23.8
B	−6.14	−2.19	3.95	241	24.0
C	−6.16	−2.10	4.06	243	20.9
D	−6.19	−2.20	3.99	255	21.3

ΔE = E_LUMO − E_HOMO. Results were calculated from DFT. $\beta$ values were calculated using Gaussian 09 at the B3LYP/6-31G+*(d,p) level, and the direction of the maximum value is along the charge-transfer axis of the chromophores.