Table 1 Energies of frontier molecular orbitals of investigated compounds.

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

Compounds

EHOMO

ELUMO

ΔE

MPBIR

-5.762

-1.938

3.824

MPBID1

-5.811

-2.061

3.750

MPBID2

-5.859

-2.096

3.763

MPBID3

-5.858

-2.083

3.775

MPBID4

-6.225

-3.146

3.079

MPBID5

-6.004

-2.027

3.977

MPBID6

-6.093

-2.312

3.781

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