Table1 The calculated orbital and band gap energies of A1–A5 at B3LYP 6-31 G(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

Molecules

EHOMO (eV)

ELUMO (eV)

Eg (eV)

A1

− 4.77

− 2.97

1.80

A2

− 5.15

− 3.14

2.01

A3

− 4.39

− 2.97

1.42

aA4

− 4.42

− 3.00

1.42 (1.47)

A5

− 5.09

− 3.43

1.66

  1. aThe value Eg for A4 in parenthesis have been calculated by using ΔSCF/B3LYP.
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