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• W2034091805 abstract "The synthesis, structure, and acid-catalyzed degradation of N-nitrosohydroxylamine-N-sulfonate has been subjected to analysis by ab initio molecular-orbital calculations using a cc-pVTZ basis set, further refined using density functional theory at the Becke 3LYP level using the 6-311+G(3d) basis set. The theoretical data is compared to the structural data obtained from the redetermination of the X-ray crystal structure of this seminal anion. This comparison allows a unique insight into the mechanism behind nitric oxide coupling and its reductive elimination as nitrous oxide. These processes are of direct relevance to the action of metalloenzymes such as nitrite reductase and the underlying mechanism of Wacker type catalysts for the dismutation of nitric oxide into nitrogen and oxygen (2NO --> N(2)O --> N(2) + (1)/(2)O(2))." @default.
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• W2034091805 date "1999-02-22" @default.
• W2034091805 modified "2023-09-26" @default.
• W2034091805 title "<i>N</i>-Nitrosohydroxylamine-<i>N</i>-sulfonate: A Redetermination of Its X-ray Crystal Structure and an Analysis of Its formation from NO and SO₃^2- Using Ab Initio Molecular Orbital Calculations" @default.
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• W2034091805 doi "https://doi.org/10.1021/ic981173g" @default.
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