Table 5.

Presents the calculated values for various electronic properties of the studied complexes using the B3LYP/def2tzvp level of theory. The table includes electron density ρ(r), Laplacian electron density ∇2(r), Lagrangian kinetic energy G(r), Potential electron energy density V(r), Total electron energy density H(r), Eigenvalues (λ1, λ2, λ3), and Ellipticity (ϵ), all given in atomic units (a.u.).

System	Bond	BCP	$\mathit{\rho }$ (r)	$\nabla$2$\mathit{\rho }$ (r)	G(r)	K(r)	V(r)	H(r)	ELF	λ1	λ2	λ3	ϵ
FLU@Ni–Al12N12	Ni55–O39	91	0.114	0.732	0.207	0.249	−0.232	−0.249	0.122	0.104	−0.158	−0.159	0.008
FLU@Cu–Al12N12	Cu25–O40	152	0.811	0.465	0.125	0.897	−0.134	−0.897	0.108	0.706	−0.146	−0.949	0.540
	Cu25–O41	136	0.261	0.698	0.204	0.296	−0.233	−0.296	0.954	−0.106	0.992	−0.188	0.773
FLU@Zn–Al12N12	Zn55–O39	149	0.110	0.635	0.182	0.238	−0.206	−0.238	0.138	0.957	−0.176	−0.162	0.081
	Zn55–O40	137	0.528	0.226	0.641	0.740	−0.715	−0.740	0.100	0.502	−0.565	−0.517	0.092