Table 3 Obtained valiues of QTAIM parameters of the bare and grafted B12N12 nanocage cluster.
Molecular system | ρ(b) [bohr − 3] | ∇2ρ(b) | V(b) | G(b) | |Vb|/Gb | |Vb|/(2 Gb) | Delocalization index δ(Ω,Λ) |
|---|---|---|---|---|---|---|---|
B12N12-PhNO2 | 0.191 | − 0.2933 | − 0.3570 | 0.1418 | 2.517 | 1.25 | 0.462 |
B12N12-Ph | 0.185 | − 0.2456 | − 0.3490 | 0.1438 | 2.427 | 1.23 | 0.436 |
B12N12-C6H13 | 0.205 | − 0.4113 | − 0.3787 | 0.138 | 2.744 | 1.372 | 0.515 |
