Table 3 Excitation energies (E), oscillator strength (fos), wavelength (\(\lambda )\) and contributions of various molecular orbitals of FICR and FICD1-FICD5 in the gaseous phase.

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

Compounds

DFT λ (nm)

E(eV)

fos

MO contributions

FICR

701

1.77

1.98

H → L (97%),

FICD1

734

1.69

1.19

H → L (94%), H-1 → L (3%)

FICD2

815

1.52

0.93

H → L (95%), H-1 → L (3%)

FICD3

765

1.62

1.08

H → L (95%), H-1 → L (3%)

FICD4

725

1.71

1.28

H → L (94%), H-1 → L (3%)

FICD5

813

1.53

0.97

H → L (95%), H-1 → L (3%)

  1. MO = molecular orbital, H = HOMO, L = LUMO, \(\lambda\) (nm) = wavelength.
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