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. 2018 Jun 1;140(25):7922–7935. doi: 10.1021/jacs.8b03755

Scheme 6. Computed (M06/def2-TZVP(SMD(THF))//D3BJ-RIJ-PBE/def2-SVP) Formal Reduction Potentials and Reaction Free Energies (kcal·mol–1) of Electrochemical and Chemical Steps That Connect 1 with Nitride 2.

Scheme 6

The proposed mechanism is highlighted in gray. Experimentally derived potentials and free energies are given in parentheses. Irreversible decomposition routes under Ar were not considered in the computational model.