Nuclear resonance vibrational spectroscopy on the FeIV=O S=2 non-heme site in TMG3tren: Experimentally calibrated insights into reactivity
Version 2 2024-03-12, 20:40
Version 1 2023-10-19, 20:00
journal contribution
posted on 2024-03-12, 20:40 authored by S.D. Wong, C.B. Bell III, L.V. Liu, Y. Kwak, Jason EnglandJason England, E.E. Alp, J. Zhao, L. Que Jr., E.I. Solomon<p>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).</p>
History
School affiliated with
- School of Chemistry (Research Outputs)
Publication Title
Angewandte Chemie International EditionVolume
50Issue
14Pages/Article Number
3215-3218Publisher
WileyExternal DOI
ISSN
1433-7851Date Submitted
2022-10-14Date Accepted
2011-03-02Date of First Publication
2011-03-22Date of Final Publication
2011-03-22ePrints ID
51924Usage metrics
Keywords
Activation analysisarticleC-h activationchemical structurechemistryDFT calculationEquatorial attacksIntrinsic barriersIronIron compoundsmethodologyMolecular Structurenon-heme iron complexesnonheme iron proteinNonheme Iron ProteinsNuclear resonance vibrational spectroscopyNuclear resonancesOverall reactionsOxygenPorphyrinsResonancespectroscopySpectrum AnalysisSpin surfacesSteric effectvibrationVibrational spectroscopy
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