Table 2. Electrochemical Property, Optical Gap, and Theoretical Calculation of Compounds 10–12b.
| Ere (onset)a | ELUMOb (eV) | EHOMOc (eV) | optical gapd (eV) | LUMOe (eV) | HOMOe (eV) | HOMO–LUMO gape (eV) | |
|---|---|---|---|---|---|---|---|
| 10 | –2.15 | –2.65 | –5.96 | 3.31 | –2.19 | –6.27 | 4.08 |
| 11a | –1.03 | –3.77 | –6.37 | 2.60 | –3.51 | –6.70 | 3.19 |
| 11b | –1.08 | –3.72 | –6.33 | 2.61 | –3.47 | –6.66 | 3.18 |
| 12a | –0.82 | –3.98 | –6.41 | 2.43 | –4.27 | –7.15 | 2.88 |
| 12b | –0.83 | –3.97 | –6.43 | 2.46 | –4.22 | –7.10 | 2.89 |
a
Onset value of the first reduction potentials obtained from CV.
b
The LUMO energy was calculated using the relation ELUMO = −(Ere(onset) vs Fc/Fc+ + 4.8) eV.
c
HOMO was estimated according to EHOMO = ELUMO + Eg.
d
Optical gap (Eg) was estimated from the UV–vis onset value.
e
Obtained from theoretical calculations at the B3LYP/6-311G (2d, p) level of theory.