Table 1. Optical and Electrochemical Properties of N-DBOV 10 and DBOV 11.
| compound | λmax (nm) | λem (nm) | ϕα | τ (ns) | Eg(opt) (eV)a | Eg(cal) (eV)b | HOMO(cal) (eV)b | LUMO(cal) (eV)b | HOMO(CV) (eV)c |
|---|---|---|---|---|---|---|---|---|---|
| N-DBOV 10 | 580 | 591 | 0.76 | 6.0 | 2.07 | 2.20 | –4.99 | –2.79 | –4.83 |
| DBOV 11 | 586 | 594 | 0.80 | 7.5 | 2.05 | 2.13 | –4.48 | –2.35 | –4.75 |
a
Optical gaps were estimated based on the wavelengths at which the normalized absorption and fluorescence spectra cross each other.
b
DFT calculations were performed at the B3LYP/6-31G(d) level of theory with the Gaussian 16 calculation package.85
c
The HOMO energy levels were estimated by utilizing the onset of the first oxidation potential of CV calibrated with Fc/Fc+.