Mechanistic insights into intramolecular ortho-amination/hydroxylation by nonheme FeIV
NTs/FeIV
O species: the σ vs. the π channels†
Abstract
Comparative oxidative abilities of nonheme FeIVNTs and FeIV
O species using DFT has been explored. Our calculations reveal that the FeIV
NTs is found to be a stronger oxidant in two electron transfer reactions and react exclusively via π channels while the FeIV
O species is found to be a stronger oxidant when the σ-pathway is activated such as in HAT reactions.