Table 6 Calculated LUMO–HOMO energy gap (ELUMO-HOMO), first singlet excitation energy (Eopt) and exciton binding energy (Eb).

From: Effect of different end-capped donor moieties on non-fullerenes based non-covalently fused-ring derivatives for achieving high-performance NLO properties

Compounds

EL-H

Eopt

Eb

DOCR1

2.325

1.814

0.511

DOCD2

1.657

1.857

− 0.20

DOCD3

1.787

1.881

− 0.094

DOCD4

2.065

1.727

0.338

DOCD5

2.116

1.755

0.361

DOCD6

2.122

1.769

0.353

  1. Units in eV.
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