Table 1 Cyclic voltammetry and additional photophysical parameters

From: High triplet energy host material with a 1,3,5-oxadiazine core from a one-step interrupted Fischer indolization

 

Oxidation

EHOMO

ELUMO

Eopt-gap

λabs (nm),b

S1

T1

SH/Ld

 

E1st

Eonset ox

E2nd

eV

eVa

eV

(ε × 103 M1 cm1)

eVc

eVc

 

NON

+0.50

+0.37

–5.76

–1.90

3.86

264 (28), 294 (10.5), 304 (sh)

3.91

3.35

0.62

NON-CF3

+0.90 (100)

+0.75

+1.38

–6.14

–2.24

3.9

273 (21.2), 302 (sh)

4.36

3.31

0.66

NON-Br

+0.62 (90)

+0.51

+1.12

–5.90

–2.21

3.69

270 (15.7), 304 (4.1)

4.36

3.21

0.62

  1. aIn 1,2-difluorobenzene (DFB) solution, recorded using a glassy carbon electrode, concentration 1.4 mM, supporting electrolyte [nBu4N][PF6] (0.13 M), measured at 0.1 V s–1 while Ag wire was used as quasi-reference electrode. EHOMO = –(Eonset ox Fc/Fc++5.39)eV; ELUMO = Eopt gap + EHOMOeV, see Table S2 and Fig. S11.
  2. bConcentration 3.57 × 105 M for NON, 3.16 × 105 M for NON-CF3; 2.69 × 105 M for NON-Br.
  3. CS1 and T1 energy levels based on the onset values of the emission spectra blue edge in MeTHF glasses at 77 K and 298 K.
  4. dSH/L is an overlap integral between HOMO and LUMO calculated by DFT.