Key atomic distances (Å) and the NBO charges (a.u.) of selected atoms in the transition state TS(C-10)X–R – corresponding to indirect 1,2-H shift reaction.
| ||||||
|---|---|---|---|---|---|---|
| Structure | Cα⋯H | Cβ⋯H | Rh | H | Cα | Cβ |
| TS(C-10)C–tBu | 1.18 | 1.54 | −0.54 | +0.39 | −0.28 | +0.06 |
| TS(C-10)O–tBu | 1.18 | 1.55 | −0.64 | +0.39 | −0.29 | +0.09 |
| TS(C-10)C–Ar | 1.22 | 1.41 | −0.55 | +0.40 | −0.20 | −0.04 |
| TS(C-10)O–Ar | 1.24 | 1.36 | −0.66 | +0.40 | −0.17 | −0.06 |