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DFT calculation for the hydroxylation versus halogenation of propylene by [Fe IV (O)(TQA)X] +  (X = F, Cl and Br) reveals that after hydrogen abstraction, halogen and oxygen rebound reactions are a synergistic process.

rsc advances

Determining the inherent selectivity for carbon radical hydroxylation <i>versus</i> halogenation with high-spin oxoiron(<scp>iv</scp>)–halide complexes: a concerted rebound step

Determining the inherent selectivity for carbon radical hydroxylation versus halogenation with high-spin oxoiron(iv)–halide complexes: a concerted rebound step