Table 8 Calculated HOMO–LUMO energy gap EH–L, Eopt first singlet excitation energies, and the exciton binding energies (Eb) of designed compounds (MPBID1′-MPBID6′).

From: Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches

Compounds

EH–L

Eopt

Eb

MPBIR

3.824

2.949

0.875

MPBID1′

3.831

2.955

0.876

MPBID2′

3.755

2.887

0.868

MPBID3′

3.746

2.880

0.866

MPBID4′

2.742

2.073

0.669

MPBID5′

3.665

2.811

0.854

MPBID6′

3.512

2.699

0.813

  1. Units in eV.
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