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. Author manuscript; available in PMC: 2010 Aug 1.
Published in final edited form as: Dalton Trans. 2009 Jun 17;(30):5989–6000. doi: 10.1039/b905317d

Table 2.

Selected bond distances (Å) for the stationary points involved in H abstraction in the different electronic states. See Figure 1 for labels.

Mn1-O1 O1-H C-Ha
AFD-1 1.81 2.55 1.10
FS-1 1.81 2.57 1.10
AFD2-1 1.81 2.56 1.10
FO-1 1.88 2.37 1.10
AFD-TS1 1.81 1.34 1.24
FS-TS1 1.81 1.34 1.24
AFD2-TS1 1.85 1.39 1.21
FO-TS1 1.85 1.39 1.21
AFD-2 1.85 0.98 2.38
FS-2 1.85 0.98 2.38
AFD2-2 1.85 0.98 2.38
FO-2 1.85 0.98 2.37
a

CH distance for the reactive C-H bond.