Abstract
A novel scheme has been proposed by computational methods (B3LYP and CCSD(T)) to produce hydroxylamine under normal experimental conditions using [O3Re‐(NH2)] and H2O2 under basic conditions. This particular reaction may proceed similar to Baeyer–Villiger oxidation and μ‐peroxo type pathways to insert oxygen into the ReNH2 bond to yield NH2OH; nevertheless, Baeyer–Villiger type oxidation is seems to be more viable. The calculated energy barriers further revealed that the introduction of different solvent medium does not affect significantly the energies of intermediates and transition state molecules. The calculated Gibbs free energies show that this reaction is perhaps viable experimentally to produce NH2OH from the our choice of reagents. Copyright © 2015 John Wiley & Sons, Ltd.
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