| DOI | Resolve DOI: https://doi.org/10.1016/j.jpcs.2005.09.075 |
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| Author | Search for: Leu, Bogdan; Search for: Sage, J. Timothy; Search for: Zgierski, Marek1; Search for: Wyllie, Graeme; Search for: Ellison, Mary; Search for: Scheidt, W. Robert; Search for: Sturhahn, Wolfgang; Search for: Alp, E. Ercan; Search for: Durbin, Stephen |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Abstract | High-resolution X-ray measurements near a nuclear resonance reveal the complete vibrational spectrum of the probe nucleus. Because of this, nuclear resonance vibrational spectroscopy (NRVS) is a uniquely quantitative probe of the vibrational dynamics of reactive iron sites in proteins and other complex molecules. Our measurements of vibrational fundamentals have revealed both frequencies and amplitudes of 57Fe vibrations in proteins and model compounds. Information on the direction of Fe motion has also been obtained from measurements on oriented single crystals, and provides an essential test of normal mode predictions. Here, we report the observation of weaker two-quantum vibrational excitations (overtones and combinations) for compounds that mimic the active site of heme proteins. The predicted intensities depend strongly on the direction of Fe motion. We compare the observed features with predictions based on the observed fundamentals, using information on the direction of Fe motion obtained either from DFT predictions or from single crystal measurements. Two-quantum excitations may become a useful tool to identify the directions of the Fe oscillations when single crystals are not available. |
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| Publication date | 2005 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 12338997 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 5ed1d4c3-4ba0-4ebe-8898-65b54443d698 |
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| Record created | 2009-09-11 |
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| Record modified | 2020-04-07 |
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