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. 2021 Mar 23;11(20):11793–11803. doi: 10.1039/d0ra08764e

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.

graphic file with name d0ra08764e-u4.jpg
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