Skip to main content
. 2021 Mar 10;27(20):6274–6282. doi: 10.1002/chem.202005185

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.