Table 1. Photophysical and Electrochemical Data of INXBCDTs.
| passivating agents | Tda [°C] | Tmb [°C] | λabs (soln) [nm]c | ΔEg (opt) [eV]d | Eox [V]e | HOMO [eV]f | Ered [V]e | LUMO [eV]f | ΔEg (DPV) [eV]g | ΔEg (DFT) [eV]h |
|---|---|---|---|---|---|---|---|---|---|---|
| INBCDT-b8 (1a) | 369 | 359 | 750 | 1.49 | 1.17 | –5.61 | –0.40 | –4.04 | 1.57 | 1.91 |
| INBCDT-8 (1b) | 369 | 358 | 750 | 1.49 | 1.17 | –5.61 | –0.40 | –4.04 | 1.56 | |
| INClBCDT-b8 (2a) | 340 | 335 | 780 | 1.44 | 1.23 | –5.67 | –0.29 | –4.15 | 1.52 | 1.86 |
| INClBCDT-8 (2b) | 355 | 328 | 779 | 1.44 | 1.23 | –5.67 | –0.28 | –4.16 | 1.51 | |
| INBrBCDT-b8 (3a) | 342 | 321 | 784 | 1.43 | 1.24 | –5.68 | –0.28 | –4.16 | 1.51 | 1.87 |
| INBrBCDT-8 (3b) | 347 | 341 | 779 | 1.44 | 1.23 | –5.67 | –0.28 | –4.16 | 1.50 |
a
By TGA.
b
From melting point apparatus.
c
Determined in o-DCB.
d
Calculated by using the optical absorption onset, ΔEg = 1240/λonset.
e
By DPV in o-DCB.
f
HOMO/LUMO = −(4.44 + 0.64 + Eox/Ered).
g
ΔEg = ELUMO – EHOMO from DPV.
h
The energy gap was derived from DFT calculations (alkyl chains are replaced with –CH3 groups).