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. Author manuscript; available in PMC: 2017 Jan 19.
Published in final edited form as: Inorg Chem. 2015 Sep 30;55(2):419–431. doi: 10.1021/acs.inorgchem.5b01662

Table 11.

Calculated Reaction Free Energies and Free Energy Barriers (kcal mol−1) for Isomerization of Dibasal to Apical–Basal Isomers for [1a]0 and Its Derivatives in the Proposed Catalytic Cyclea,b,c

compound ΔG° ΔGǂ
[1a]0 0.48 11.76
[H1a]+ 2.21 20.84
[H1a]0 5.18 25.64
[H21a]+ 9.86 30.03
[1a]+ 2.03 21.54
a

See Figure 10 for structures of all species.

b

For the isomerization considered here, the central CH2 of the Fe(pdt)Ni core is oriented toward the nickel center. The calculated values corresponding to the cases where the same CH2 is oriented toward the iron center are provided in Table S9.

c

The potential energy surface was found to be relatively flat along the isomerization pathway, leading to relatively small imaginary frequencies for the TSs.