Nuclear resonance vibrational spectroscopy on the FeIV=O S=2 non-heme site in TMG3tren: Experimentally calibrated insights into reactivity
In: Wong, 2011, S. 3215-3218
academicJournal
Zugriff:
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).
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Nuclear resonance vibrational spectroscopy on the FeIV=O S=2 non-heme site in TMG3tren: Experimentally calibrated insights into reactivity
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Autor/in / Beteiligte Person: | Wong, S.D. ; Bell III, C.B. ; Liu, L.V. ; Kwak, Y. ; England, Jason ; Alp, E.E. ; Zhao, J. ; Que Jr., L. ; Solomon, E.I. |
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Zeitschrift: | Wong, 2011, S. 3215-3218 |
Veröffentlichung: | Wiley, 2011 |
Medientyp: | academicJournal |
DOI: | 10.1002/anie.201007692 |
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