Experimental Definition of the <i>S</i> = 1 π vs <i>S</i> = 2 σ Reactivity and <i>S</i> = 2 Character in the Ground State of an <i>S</i> = 1 Fe^IVO Complex.

ABSTRACT: Iron(IV)-oxo intermediates found in iron enzymes and artificial catalysts are competent for H atom abstraction in catalytic cycles. For S = 2 intermediates, both axial and equatorial approaches are well-established. The mechanism for S = 1 sites is not as well understood: an equatorial approach is more energetically favorable, and an axial approach requires crossing from the S = 1 to the S = 2 surface. In this study, we use 1s2p resonant inelastic X-ray scattering (RIXS) and Fe L-edge X-ray absorption spectroscopy on the S = 1 [Fe^IVO(TMC)(CH₃CN)]²⁺ and observe both S = 2 and S = 1 final states, which enables the experimental evaluation of the energetics of the axial and equatorial reactivity of an S =

SUBMITTER: Braun A 

PROVIDER: S-EPMC11796989 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature