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Spin‐Forbidden Branching in the Mechanism of the Intrinsic Haber–Weiss Reaction

The mechanism of the O(2) (⋅−) and H(2)O(2) reaction (Haber–Weiss) under solvent‐free conditions has been characterized at the DFT and CCSD(T) level of theory to account for the ease of this reaction in the gas phase and the formation of two different set of products (Blanksby et al., Angew. Chem. I...

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Detalhes bibliográficos
Publicado no:ChemistryOpen
Main Authors: Leitão, Ezequiel F. V., Ventura, Elizete, de Souza, Miguel A. F., Riveros, José M., do Monte, Silmar A.
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5474656/
https://ncbi.nlm.nih.gov/pubmed/28638768
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/open.201600169
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