Table 5.

Topological parameters (in a.u.) and intermolecular interaction energy (in kcal mol⁻¹) for SSZ (keto)–BNNT-via carbonyl at the B3LYP level of theory

Intramolecular bond	$r$(Å)	$\rho (r)$	${\mathrm{\nabla }}^2\rho (r)$	E	G	V	GVR
$C_{240}-O_{220}\cdots B_{31}$	2.55	0.014615	0.050073	3.49	0.011823	− 0.011128	1.062
$C_{244}-O_{222}\cdots N_{58}$	3.14	0.008680	0.033855	1.90	0.007260	− 0.006055	1.199
$C_{244}-O_{222}\cdots N_{33}$	3.01	0.009077	0.031465	1.99	0.007105	− 0.006345	1.120

* According to Fig. 1, C240, O220, C244 and O222 are C₁, O₁, C₂ and O₃