Wong, S.D., Bell III, C.B., Liu, L.V. , Kwak, Y., England, Jason, Alp, E.E., Zhao, J., Que Jr., L. and Solomon, E.I. (2011) Nuclear resonance vibrational spectroscopy on the FeIV=O S=2 non-heme site in TMG3tren: Experimentally calibrated insights into reactivity. Angewandte Chemie International Edition, 50 (14). pp. 3215-3218. ISSN 1433-7851
Full content URL: https://doi.org/10.1002/anie.201007692
Full text not available from this repository.
| Item Type: | Article |
|---|---|
| Item Status: | Live Archive |
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).
| Keywords: | C-h activation, DFT calculation, Equatorial attacks, Intrinsic barriers, non-heme iron complexes, Nuclear resonance vibrational spectroscopy, Nuclear resonances, Overall reactions, Spin surfaces, Steric effect, Activation analysis, Porphyrins, Resonance, Vibrational spectroscopy, Iron compounds, iron, nonheme iron protein, oxygen, article, chemical structure, chemistry, methodology, spectroscopy, vibration, Iron, Molecular Structure, Nonheme Iron Proteins, Oxygen, Spectrum Analysis, Vibration |
|---|---|
| Subjects: | F Physical Sciences > F170 Physical Chemistry F Physical Sciences > F120 Inorganic Chemistry |
| Divisions: | College of Science > School of Chemistry |
| ID Code: | 51924 |
| Deposited On: | 14 Oct 2022 10:12 |
Repository Staff Only: item control page