Abstract
The gas-phase Ni +-mediated benzene oxidation by N 2O on both quartet and doublet potential energy surfaces are surveyed using density functional theory (DFT). Geometries and energies for all relevant intermediates are calculated. The initial N 2O reduction for forming NiO + takes place only via reaction with the excited Ni +( 4F) through the N–O insertion mechanism. The second step of the oxidation can involve two mechanisms: ‘nonradical’ through benzene H migration following the formation of the boat complex of benzene–NiO + or ‘oxygen-insertion’ via rearrangement to an arenium intermediate from the chair-type benzene–NiO + encounter complex. Both mechanisms are energetically available.
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