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 language | English (US) |
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Pages (from-to) | 3215-3218 |
Number of pages | 4 |
Journal | Angewandte Chemie - International Edition |
Volume | 50 |
Issue number | 14 |
DOIs | |
State | Published - Mar 28 2011 |
Keywords
- C-H activation
- iron
- non-heme iron complexes
- vibrational spectroscopy