Design and Theoretical Study of D–A–π–A Organic Sensitizers with [1,2,5]Thiadiazolo[3,4-c]pyridine, [1,2,5]Selenadiazolo[3,4-c]pyridine, and [1,2,5]Oxadiazolo[3,4-c]pyridine π Component

Table 2

Mean values and confidence intervals of quantum characteristics for 1,2,5oxadiazolo3,4-cpyridine (O), 1,2,5thiadiazolo3,4-cpyridine (S), and 1,2,5selenadiazolo3,4-cpyridine (Se) derivatives.

Characteristic	O	S	Se
HOMO energy, eV	−3.514 ± 0.068	−3.365 ± 0.071	−3.373 ± 0.068
LUMO energy, eV	−0.691 ± 0.057	−0.555 ± 0.049	−0.702 ± 0.049
Δ, eV	2.823 ± 0.051	2.812 ± 0.064	2.671 ± 0.040
Excitation energy, eV	2.537 ± 0.042	2.5374 ± 0.048	2.404 ± 0.032
Wavelength, nm	489.5 ± 7.9	489.7 ± 8.5	516.4 ± 6.9