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Rohde, Jan-Uwe
Transition Metal Chemistry
Research Interests
  • Inorganic chemistry, coordination chemistry, organometallic chemistry, chemical synthesis, catalysis, green chemistry, inorganic reaction mechanisms.

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Spectroscopic and quantum chemical characterization of the electronic structure and bonding in a non-heme Fe-IV=O complex

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Title
Spectroscopic and quantum chemical characterization of the electronic structure and bonding in a non-heme Fe-IV=O complex
Author
Decker, ARohde, Jan-UweQue, LSolomon, EI
Keywords
iron complex; oxygen
Issue Date
2004-05
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.126, no.17, pp.5378 - 5379
Abstract
High valent FeIV=O species are key intermediates in the catalytic cycles of many mononuclear non-heme iron enzymes involving the binding and activation of dioxygen. Using variable temperature magnetic circular dichroism (VT MCD) spectroscopy and experimentally calibrated density functional calculations, we are able to present the first detailed description of the electronic structure of a non-heme FeIV=O S = 1 complex. These studies define the nature of the FeIV=O bond and present the basis for understanding high-valent oxygen intermediates in non-heme iron enzymes. Copyright © 2003 American Chemical Society.
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DOI
10.1021/ja0498033
ISSN
0002-7863
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PHY_Journal Papers
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