Nuclear resonance vibrational spectroscopy on the FeIV=O S=2 non-heme site in TMG3tren: Experimentally calibrated insights into reactivity

Shaun D. Wong, Caleb B. Bell, Lei V. Liu, Yeonju Kwak, Jason England, E. Ercan Alp, Jiyong Zhao, Lawrence Que, Edward I. Solomon

Research output: Contribution to journalArticlepeer-review

50 Scopus citations

Abstract

Dissecting the barrier: The nuclear resonance vibrational spectrum of the S=2 [(TMG3tren)FeIVi=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).

Original languageEnglish (US)
Pages (from-to)3215-3218
Number of pages4
JournalAngewandte Chemie - International Edition
Volume50
Issue number14
DOIs
StatePublished - Mar 28 2011

Keywords

  • C-H activation
  • iron
  • non-heme iron complexes
  • vibrational spectroscopy

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