Table 3.

Calculated energies of frontier molecular orbitals (EHOMO, ELUMO, eV), HOMO–LUMO band gap (Eg, eV), chemical potential (μ, eV), global hardness (ƞ, eV) and global electrophilicity index (ω, eV) of the studied systems.

Model	EHOMO	ELUMO	Eg	ω	ƞ	μ
Outside complexes	− 7.339	− 2.206	5.132	4.438	2.566	− 4.773
	− 7.215*	− 2.222*	4.993*	4.459*	2.497*	− 4.719*
Inside complexes	− 7.080	− 1.974	5.106	4.014	2.553	− 4.527
	− 6.833*	− 1.926*	4.907*	3.908*	2.454*	− 4.379*

*In water solvent.