Table 3 The calculated UV results of A1–A5 at TD-DFT/B3LYP 6-31G(d,p) in gas phase.

From: Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory

Moleculesa

λmax (nm)

Ex (eV)

f

Assignment

A1

670

1.72

0.68

H → L (93%)

A2

631

1.92

1.34

H → L (78%)

A3

645

1.39

0.87

H → L (93%)

A4

810

1.39

0.80

H → L (90%)

A5

778

1.62

0.82

H → L (84%)

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