01326nas a2200181   4500008004100000022001300041245011300054210006900167260000900236300001700245490000700262520066700269100002100936700002400957700002200981700001701003856012401020       2018                        eng d  a1463907600aWhat drives the H-abstraction reaction in bio-mimetic oxoiron-bTAML complexes? A computational investigation0 aWhat drives the Habstraction reaction in biomimetic oxoironbTAML  cAPR   a13845-13850 0 v203 aMonomeric iron-oxo units have been confirmed as intermediates involved in the C–H bond activation in various metallo-enzymes. Biomimetic oxoiron complexes of the biuret modified tetra-amido macrocyclic ligand (bTAML) have been demonstrated to oxidize a wide variety of unactivated C–H bonds. In the current work, density functional theory (DFT) has been employed to investigate the hydrogen abstraction (HAT) reactivity differences across a series of bTAML complexes. The cause for the differences in the HAT energy barriers has been found to be the relative changes in the energy of the frontier molecular orbitals (FMOs) induced by electronic perturbation.1 aMukherjee, Anagh1 aPattanayak, Santanu1 aGupta, Sayam, Sen1 aVanka, Kumar  uhttps://library.ncl.res.in/content/what-drives-h-abstraction-reaction-bio-mimetic-oxoiron-btaml-complexes-computational