Table 4 Excitation energies (E), oscillator strength (fos), wavelength (\(\lambda )\) and contributions of various molecular orbitals of FICR and FICD1-FICD5 in solvent phase.

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

Comp

DFT λ (nm)

E(eV)

fos

MO contributions

FICR

771

1.61

2.20

H → L (94%), H-1 → L (3%)

FICD1

806

1.54

1.34

H → L (93%), H-1 → L (4%)

FICD2

889

1.39

1.19

H → L (94%), H-1 → L (4%)

FICD3

832

1.49

1.29

H → L (93%), H-1 → L (4%)

FICD4

806

1.54

1.36

H → L (93%), H-1 → L (4%)

FICD5

880

1.41

1.23

H → L (94%), H-1 → L (4%)

  1. MO = molecular orbital, H = HOMO, L = LUMO, DFT = Density functional theory.
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