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Updated: Aug 9, 2026

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Characterization of a bimetallic-bridging intermediate in the reduction of NO to N2O: a density functional theory
Takehiro Ohta1, Teizo Kitagawa, Constantinos Varotsis
1Okazaki Institute for Integrative Bioscience, National Institutes of Natural Sciences, Okazaki, Aichi 444-8787, Japan.
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.
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