Table 2 Parameters for triplet hopping model from ab initio calculations.

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

 

V T−T (meV)

Δ H (meV)

Δ E (meV) at λinter=50 meV

λ intra (meV)

TIPS-Pentacene

22

87

94

177

F2-TES ADT

33

67

68

195

Rubrene

18

47

47

242

  1. Electronic coupling for triplet transfer VT−T, enthalpy of 1(TT) separation ΔH, activation energy ΔE and intramolecular reorganization energy for triplet diffusion λintra, in units of meV. Details in the Methods section.
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