Table 4 Computed absorption responses of TPBR1 and TPBD2-TPBD6 in gas phase.

From: Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction

Compounds

λmax (nm)

E(eV)

fos

Major MO contributions (%)

TPBR1

547.488

2.265

1.920

H → L (76%)

TPBD2

483.897

2.562

1.175

H-1 → L (59%), H → L (24%)

TPBD3

534.668

2.319

1.472

H-3 → L (13%), H-1 → L (70%)

TPBD4

458.844

2.702

0.991

H-1 → L (55%), H → L (26%)

TPBD5

460.326

2.693

1.018

H-1 → L (55%), H → L (25%)

TPBD6

527.211

2.352

1.408

H-3 → L (13%), H-1 → L (70%)

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