Table 1 Complexation, HOMO and LUMO energies, and dipole moment of ICs calculated by DFT/B3LYP/6-31G(d) method.

μ (Debye)

3.2294

2.9313

7.0700

6.1513

HOMO (eV)

−6.1188

−6.5786

−6.2192

−6.2573

LUMO (eV)

−1.1747

−1.5469

−1.4983

−1.5902

ΔE_gap (eV) = (E_LUMO − E_HOMO)

4.9441

5.0317

4.7209

4.6671

Energy (hartree)

−4825.3432

−843.8219

−5669.2277

−5669.2123

ΔE (kcal/mol)

−39.2821

−29.6184