Table 3.

Quantum-chemical descriptors of ILTG before and after forming the inclusion with G₂-β-CD at the B3LYP/6-31+G(d) level of theory.

Parameters	Water		Gas Phase
	Free	Complex	Free	Complex
$E_{Def}^{ILTG}$ (kcal/mol)	0.75		0.71
Dipole moment (Debye)	3.597	3.680	2.697	2.830
HOMO (kcal/mol)	−166.33	−166.20	−165.29	−165.18
LUMO (kcal/mol)	−30.92	−30.32	−26.68	−26.40
GAPHOMO-LUMO (kcal/mol)	−135.41	−135.88	−138.61	−138.78
Overall surface area (Å2)	282.40	282.96	283.03	283.49
Positive surface area (Å2)	117.29	117.70	118.97	119.05
Negative surface area (Å2)	165.11	165.26	164.06	164.43