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. 2019 Aug 9;30(10):1923–1933. doi: 10.1007/s13361-019-02251-1

Figure 3.

Figure 3

Potential energy surface (S = 2) for the reaction between cyclohexene and [(PyTACN)Fe(O)(Cl)]+ with the oxygen atom in the axial (black) or the equatorial (red) position in the gas phase. The energies are given at 0 K relative to 51ax•C6H10 reactant complex. Relative enthalpies of the separated reactants for the axial and equatorial complexes are 36 and 40 kJ mol−1, respectively