Table 2 Energies (eV) of frontier molecular orbitals of FICR, FICD1-FICD5 compounds.

From: A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties

Compounds

EHOMO

ELUMO

ΔE

FICR

− 5.29

− 3.31

1.98

FICD1

− 5.26

− 3.36

1.92

FICD2

− 5.33

− 3.60

1.73

FICD3

− 5.29

− 3.44

1.85

FICD4

− 5.27

− 3.36

1.91

FICD5

− 5.29

− 3.55

1.75

  1. Units in eV.
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