Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study

Table 5

Calculated transition energy and oscillator strength designed dyes (AG1-X and AG2-X) in solvent phase.

Dye	State	Contribution MO	(eV)	Absorption peak; (nm)	Strength
AG1-a	1	(57.0%) HL	2.5768	481.15	1.4565
AG1-b	1	(57.4%) HL	2.6065	475.67	1.8080
AG1-c	1	(57.4%) HL	2.6158	473.98	1.7177
AG1-d	1	(56.2%) HL	2.4911	497.71	1.8109
AG1-e	1	(55.5%) HL	2.5975	477.32	1.6009
AG2-a	1	(60.3%) HL	2.3512	527.32	1.3658
AG2-b	1	(60.2%) HL	2.3847	519.92	1.6444
AG2-c	1	(60.2%) HL	2.4011	516.37	1.5839
AG2-d	1	(59.4%) HL	2.2535	550.18	1.6711