Table 1 Excited state properties

From: Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules

Molecule

n

S0->Sn

S0->Tn

∆EST (vert)

∆EST (adiab)

∆EST (exp)

f osc

λ reorg

DABNA-1

1

3.25

3.10

0.15

0.15

0.156

0.31

0.12

 

2

4.23

3.75

     
 

3

4.28

3.87

     

2

1*

3.67

3.50

0.17

0.20

0.217

0.13

0.10

 

2

4.15

3.74

     
  1. Vertical excitation energies for the three lowest-lying triplet and singlet excited states, singlet-triplet energy differences (ΔEST) for the vertical and adiabatic transitions, oscillator strengths (fosc), and S0->S1 reorganization energies (λreorg) obtained for DABNA-1 and compound 2 with the SCS-CC2 method
  2. *S1 and T1 are doubly degenerate. All energies are given in eV
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