Characterization of a bimetallic-bridging intermediate in the reduction of NO to N 2O: a density functional theory study
Journal
Inorganic Chemistry
Date Issued
March 14, 2006
DOI
10.1021/ic050991n
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