Table 1 Diabatic mixing in 1(TT).

From: The entangled triplet pair state in acene and heteroacene materials

 

Bright S 1

Dark S 1

CT

TIPS-Pn (T Tequilibrium)

0.00

0.28

1.34

TIPS-Pn (T Gequilibrium)

0.22

0.10

1.22

F2-TES ADT (T Tequilibrium)

0.00

0.24

0.96

F2-TES ADT (T Gequilibrium)

0.46

0.02

0.08

  1. Mixing ratios (%) of other diabatic states into 1(TT) in two geometries.
  2. 1(TT) is optically dark at equilibrium (T Tequilibrium). Distortion of one molecule (T Gequilibrium) activates mixing with the bright singlet and thus 1(TT) emission, exemplifying Herzberg–Teller coupling. Details in the Methods section.
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