Table 1 Energies of frontier molecular orbitals of DOCR1 and DOCD2–DOCD6 molecules.

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

Compounds

EHOMO

ELUMO

Band gap

DOCR1

 − 5.757

 − 3.405

2.352

DOCD2

 − 4.894

 − 3.237

1.657

DOCD3

 − 5.033

 − 3.246

1.787

DOCD4

 − 5.320

 − 3.255

2.065

DOCD5

 − 5.374

 − 3.258

2.116

DOCD6

 − 5.379

 − 3.257

2.122

  1. Band gap = ELUMO − EHOMO, units in eV.
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