title: Characterization of a bimetallic-bridging intermediate in the reduction of NO to N2O: a density functional theory study.
abstract: We have applied density functional theory to characterize the bimetallic-bridging intermediate in the reduction of NO to N2O 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.
authors.affiliation: Okazaki Institute for Integrative Bioscience, National Institutes of Natural Sciences, Okazaki, Aichi 444-8787, Japan.
authors.forename: Takehiro
authors.initials: T
authors.lastname: Ohta
authors.forename: Teizo
authors.initials: T
authors.lastname: Kitagawa
authors.forename: Constantinos
authors.initials: C
authors.lastname: Varotsis
mesh_terms: D003300:Copper / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D008958:Models, Molecular; D009569:Nitric Oxide / Q000737:chemistry*; D009609:Nitrous Oxide / Q000737:chemistry*; D010084:Oxidation-Reduction; D010088:Oxidoreductases
chemical_list: D009569:Nitric Oxide; D003300:Copper; D007501:Iron; D010088:Oxidoreductases; C034747:nitric-oxide reductase; D009609:Nitrous Oxide