Structure and Vibrational Dynamics of Model Compounds of the [FeFe]−Hydrogenase Enzyme System via Ultrafast Two-Dimensional Infrared Spectroscopy

Structure and Vibrational Dynamics of Model Compounds of the [FeFe]−Hydrogenase Enzyme System via Ultrafast Two-Dimensional Infrared Spectroscopy

Ultrafast two-dimensional infrared (2D) spectroscopy has been applied to study the structure and vibrational dynamics of (μ-S(CH2)3S)Fe2(CO)6, a model compound of the active site of the [FeFe]−hydrogenase enzyme system. Comparison of 2D-IR spectra of (μ-S(CH2)3S)Fe2(CO)6 with density functional theo...

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Veröffentlicht in:The journal of physical chemistry. B 2008-08, Vol.112 (32), p.10023-10032
Hauptverfasser: Stewart, A. I, Clark, I. P, Towrie, M, Ibrahim, S. K, Parker, A. W, Pickett, C. J, Hunt, N. T
Format: Artikel
Sprache:eng
Schlagworte:
B: Biophysical Chemistry
Hydrogenase - chemistry
Hydrogenase - metabolism
Iron-Sulfur Proteins - chemistry
Iron-Sulfur Proteins - metabolism
Spectrophotometry, Infrared - methods
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Zusammenfassung:Ultrafast two-dimensional infrared (2D) spectroscopy has been applied to study the structure and vibrational dynamics of (μ-S(CH2)3S)Fe2(CO)6, a model compound of the active site of the [FeFe]−hydrogenase enzyme system. Comparison of 2D-IR spectra of (μ-S(CH2)3S)Fe2(CO)6 with density functional theory calculations has determined that the solution-phase structure of this molecule is similar to that observed in the crystalline phase and in good agreement with gas-phase simulations. In addition, vibrational coupling and rapid (
ISSN:1520-6106
1520-5207
DOI:10.1021/jp803338d