Table 3 Wavelength (\(\lambda )\), excitation energy (E), oscillator strength (fos) and nature of molecular orbital contributions of TAZD1-TAZD5 in gas phase.

From: Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study

Compounds

\(\Lambda\) (nm)

E (eV)

fos

MO contributions

TAZD1

527.458

2.351

1.216

H → L (97%)

TAZD2

525.579

2.359

1.121

H → L (97%)

TAZD3

525.535

2.359

1.053

H → L (97%)

TAZD4

524.490

2.364

1.173

H → L (97%)

TAZD5

533.219

2.325

1.105

H → L (97%)

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