Table 2.
Electrochemical data and calculated FMO energy levels for the donor‐functionalised borafluorenes.
Entry |
E red [V] |
E ox [V] |
E LUMO [eV] |
E HOMO [eV] |
||
---|---|---|---|---|---|---|
|
|
|
Exptl[a] |
Calcd[b] |
Exptl[a] |
Calcd[b] |
FMesB‐Cz |
−1.93 |
0.93[c] |
−3.23 |
−2.66 |
−6.09 |
−6.06 |
FMesB‐Ptz |
−1.90 |
0.46 |
−3.26 |
−2.73 |
−5.62 |
−5.58 |
FMesB‐Ac |
−1.95 |
0.61[c] |
−3.21 |
−2.69 |
−5.77 |
−5.52 |
[a] E LUMO/HOMO=−5.16−E red/ox. [b] Calculated by DFT using Gaussian 09 [61] at the B3PW91/6‐311+G* level of theory. [c] Onset of the oxidation potential.