Table 1 Calculated and experimental photophysical properties of DABNA-1.

From: Comprehensive understanding of multiple resonance thermally activated delayed fluorescence through quantum chemistry calculations

 

Calc.

Expt.

 

Raw*

Corrected**

 

∆E(T1 → S1)

240

180

 

∆E(T2 → S1)

−12

−12

 

∆E(T1 → T2)

252

192

196

kF(S1 → S0)

1.4 × 108 s−1

1.4 × 108 s−1

1.0 × 108 s−1

kIC(S1 → S0)

1.2 × 107 s−1

1.2 × 107 s−1

1.3 × 107 s−1

kISC(S1 → T1)

1.7 × 105 s−1

2.8 × 105 s−1

 

kISC(S1 → T2)

5.4 × 106 s−1

5.4 × 106 s−1

 

kIC(T2 →T1)

1.8 × 1011 s−1

5.6 × 1011 s−1

 

kRISC(T2 → S1)

2.9 × 108 s−1

2.9 × 108 s−1

 

kPhos(T1 → S0)

9.4 × 10−1 s−1

1.9 × 10−1 s−1

 

kIC(T1 → T2)

1.1 × 107 s−1

3.3 × 108 s−1

 

kRISC(T1 → S1)

2.5 s−1

4.2 × 101 s−1

 

Φ

0.92

0.92

0.88

Φp

0.89

0.89

0.85

ΦTADF

2.9 × 10−2

3.2 × 10−2

3.5 × 10−2

ΦISC

3.5 × 10−2

3.5 × 10−2

4.0 × 10−2

τTADF

5.2 × 10−4 s

5.1 × 10−5 s

9.4 × 10−5 s

kTADF

0.16 × 104 s−1

1.8 × 104 s−1

0.94 × 104 s−1

k(T1 → T2 → S1)

0.17 × 104 s−1

1.9 × 104 s−1

1.0 × 104 s−1

k(S1 → T2 → T1)

5.4 × 106 s−1

5.4 × 106 s−1

4.5 × 106 s−1

  1. Experimental values are from Hatakeyama et al.10.
  2. *Energy differences were calculated using the EOM-CCSD/6-31 G method (Fig. 1b,c).
  3. **Corrected energy differences were used (Fig. 1d,e).
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