Table 4. Presents a comprehensive topological analysis of the forming C3–C4 and C1–C5 bonds within the TSs. It includes the bond development indices, bond distances (in Å), and the values of both the electron density (ρ, in atomic units) and its Laplacian (∇2ρ(r)), (in atomic units) at the respective bond critical points.
| Structure | CP1 (C3–C4) | CP2(C1–C5) | ||
|---|---|---|---|---|
| TSs | ρ | ∇2p (r) | ρ | ∇2p (r) |
| TSX | 0.03356 | 0.05084 | 0.07538 | 0.02322 |
| TSN | 0.04294 | 0.04519 | 0.04803 | 0.04530 |