Journal
CHEMPHYSCHEM
Volume 16, Issue 9, Pages 2006-2014Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201500064
Keywords
density functional calculations; molecular modeling; Raman spectroscopy; reaction mechanisms; X-ray absorption spectroscopy
Funding
- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy
- National Science Foundation [CHE-1361516]
- Office of Science of the U.S. Department of Energy [DE-FG02-04ER15571]
- National Institutes of Health [GM-59230]
- U.S. Department of Energy (DOE) [DE-FG02-04ER15571] Funding Source: U.S. Department of Energy (DOE)
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1361516] Funding Source: National Science Foundation
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Cytochrome P450 enzymes are an important family of biocatalysts that oxidize chemically inert CH bonds. There are many unresolved questions regarding the catalytic reaction intermediates, in particular P450 Compound I (Cpd-I) and II (Cpd-II). By using simple molecular models, we simulate various X-ray spectroscopy signals, including X-ray absorption near-edge structure (XANES), resonant inelastic X-ray scattering (RIXS), and stimulated X-ray Raman spectroscopy (SXRS) of the low- and high-spin states of Cpd-I and II. Characteristic peak patterns are presented and connected to the corresponding electronic structures. These X-ray spectroscopy techniques are complementary to more conventional infrared and optical spectroscopy and they help to elucidate the evolving electronic structures of transient species along the reaction path.
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