Table 1 Energy of frontier molecular orbitals and ELUMO–EHOMO of MR1 and MD2–MD8.

From: First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores

Compounds

EHOMO

ELUMO

Egap

MR1

− 5.176

− 3.200

1.976

MD2

− 5.158

− 3.366

1.792

MD3

− 5.217

− 3.646

1.571

MD4

− 5.180

− 3.438

1.742

MD5

− 5.161

− 3.382

1.779

MD6

− 5.210

− 3.582

1.628

MD7

− 5.125

− 3.137

1.988

MD8

− 5.116

− 3.176

1.940

  1. Units in eV.
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