Table 2 Variation in the reorganization energy (λ) and activation energy (Ea) with respect to the dihedral angle (Φ) between the donor and the acceptor moieties of F8BT

From: Kinetics of thermally activated triplet fusion as a function of polymer chain packing in boosting the efficiency of organic light emitting diodes

 

Energy (eV)

Φ = 37°

Φ = 30°

Φ = 25°

Φ = 20°

Φ = 15°

E

−50840.4228

−50840.4166

−50840.4054

−50840.3898

−50840.3714

E *

−50840.2831

−50840.3224

−50840.3114

−50840.2979

−50840.2812

λ 1

0.1397

0.0942

0.0940

0.0919

0.0902

E +

−50833.4126

−50833.3806

−50833.3813

−50833.3781

−50833.3707

E + *

−50833.2664

−50833.2843

−50833.2895

−50833.2889

−50833.2841

λ 2

0.1462

0.0963

0.0918

0.0892

0.0866

λ

0.2859

0.1905

0.1858

0.1811

0.1768

Ea = λ/4

0.0714

0.0476

0.0464

0.0452

0.0442

  1. The reorganization energy is calculated using formulation given in “Computational details” section of supporting information
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