Table 1 Calculated electron numbers from specific carbon atoms (1–6) contributed to the respective fluxional 3c-2e π-bonds and fluxional 4c-2e σ-bond in the transition states C2v C10H10 (2) and C2v C8BH9 (11) at PBE0/6-311 + G(d) level.
TSs | Atoms | 3c-2e π-bonds | 4c-2e σ-bond |
|---|---|---|---|
C2v C10H10 | C1(C2) | 0.47 | 0.49 |
C3(C4) | 1.02 | — | |
C5(C6) | 0.47 | 0.49 | |
C2v C8BH9 | C1(C2) | 0.45 | 0.49 |
C3(C4) | 1.03 | — | |
C5(C6) | 0.45 | 0.49 |
