Table 4 The calculated UV results of A1–A5 at TD-DFT/B3LYP 6-31G(d,p) in CHCl3.

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

698

1.70

0.77

H → L (97%)

A2

678

1.88

1.46

H → L (85%)

A3

706

1.40

1.09

H → L (95%)

A4

847

1.40

1.06

H → L (90%)

A5

789

1.59

1.05

H → L (87%)

  1. aValues are calculated in CHCl3 with IEFPCM model.
Back to article page