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. 2020 Jan 15;5(3):1586–1594. doi: 10.1021/acsomega.9b03578

Figure 2.

Figure 2

Fe(II) reduction with and without coordination of phenylacetylene or the cyclohexyl radical, and atom abstraction reaction by solid Zn(0) calculated using experimental data. The possibility of a bromide or iodide group has been shown to compare the small change in free energy. All the free energy values are calculated at the B3LYP-D3BJ-DKH/BS2 level of theory and shown in kcal/mol  relative to the isolated reactants at the beginning of the reaction. The correct amount of solvent molecules is included. L = DMA solvent molecule.