Nuclear Resonance Vibrational Spectroscopy on the Fe^IVO <i>S</i>=2 Non‐Heme Site in TMG₃tren: Experimentally Calibrated Insights into Reactivity

Abstract

Dissecting the barrier: The nuclear resonance vibrational spectrum of the S=2 [(TMG3tren)FeIVO] complex revealed features indicative of an axial “steric wall” that contributes to the overall reaction barrier. DFT calculations show that both S=2 (axial attack) and S=1 (equatorial attack) surfaces possess steric contributions to their barriers, and estimates of these steric effects result in comparable intrinsic barriers for both spin surfaces (see picture). Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.