Table 3.

Intramolecular charge transfer (ICT) of the optimized compounds at DFT/B3LYP/6-3IG level in gas and solvent phase.

Dyes D-π-A	Gas	Solvent
D1-CM-A1	2.5 × 10−8	2.6 × 10−8
D2-CM-A2	5.2 × 10−8	5.3 × 10−8
D3-CM-A3	2.5 × 10−8	2.8 × 10−18
D4-CM-A4	4.0 × 10−8	2.9 × 10−8
D5-CM-A5	5.0 × 10−8	1.0 × 10−7
D6-CM-A6	7.3 × 10−8	7.3 × 10−8