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 | \(r\)(Ã…) | \(\rho (r)\) | \(\nabla^{2} \rho (r)\) | 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 |