Please use this identifier to cite or link to this item: http://ktisis.cut.ac.cy/handle/10488/6592
Title: Characterization of a bimetallic-bridging intermediate in the reduction of NO to N 2O: a density functional theory study
Authors: Ohta, Takehiro
Kitagawa, Teizo
Varotsis, Constantinos 
Keywords: Copper
Chemistry
Iron
Nitric oxide
Nitrous oxide
Oxidation-reduction reaction
Oxidoreductases
Issue Date: 2006
Publisher: ACS Publications
Source: Inorganic chemistry, 2006, Volume 45, Issue 8, Pages 3187-3190
Abstract: We have applied density functional theory to characterize the bimetallic-bridging intermediate in the reduction of NO to N 2O by heme-copper oxidoreductases. The present study provides information of the electronic and vibrational structure of the putative intermediate, and thus, it forms the basis for a quantitative accurate atomic-level description of the key steps in the N-N bond formation and the N-O bond cleavage mechanism
URI: http://ktisis.cut.ac.cy/handle/10488/6592
ISSN: 00201669
DOI: 10.1021/ic050991n
Rights: © 2006 American Chemical Society
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