{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Leitao EFV"],"funding":["Conselho Nacional de Desenvolvimento Científico e Tecnológico","Coordenação de Aperfeiçoamento de Pessoal de Nível Superior","Financiadora de Estudos e Projetos"],"pagination":["360-363"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC5474656"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["6(3)"],"pubmed_abstract":["The mechanism of the O<sub>2</sub><sup>⋅-</sup> and H<sub>2</sub>O<sub>2</sub> 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., <i>Angew. Chem. Int. Ed</i>. <b>2007</b>, <i>46</i>, 4948). The reaction is shown to proceed through an electron-transfer process from the superoxide anion to hydrogen peroxide, along two pathways. While the O<sub>3</sub><sup>⋅-</sup> + H<sub>2</sub>O products are formed from a spin-allowed reaction (on the doublet surface), the preferred products, O<sup>⋅-</sup>(H<sub>2</sub>O)+<sup>3</sup>O<sub>2</sub>, are formed through a spin-forbidden reaction as a result of a favorabl"],"journal":["ChemistryOpen"],"pubmed_title":["Spin-Forbidden Branching in the Mechanism of the Intrinsic Haber-Weiss Reaction."],"pmcid":["PMC5474656"],"funding_grant_id":["552500/2011-9","309785/2015-4, 301436/2014-2, 402976/2012-6, 552500/2011-9","01.08.0656.00"],"pubmed_authors":["Riveros JM","do Monte SA","Leitao EFV","Ventura E","de Souza MAF"],"additional_accession":[]},"is_claimable":false,"name":"Spin-Forbidden Branching in the Mechanism of the Intrinsic Haber-Weiss Reaction.","description":"The mechanism of the O<sub>2</sub><sup>⋅-</sup> and H<sub>2</sub>O<sub>2</sub> 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., <i>Angew. Chem. Int. Ed</i>. <b>2007</b>, <i>46</i>, 4948). The reaction is shown to proceed through an electron-transfer process from the superoxide anion to hydrogen peroxide, along two pathways. While the O<sub>3</sub><sup>⋅-</sup> + H<sub>2</sub>O products are formed from a spin-allowed reaction (on the doublet surface), the preferred products, O<sup>⋅-</sup>(H<sub>2</sub>O)+<sup>3</sup>O<sub>2</sub>, are formed through a spin-forbidden reaction as a result of a favorabl","dates":{"release":"2017-01-01T00:00:00Z","publication":"2017 Jun","modification":"2026-05-05T14:34:57.486Z","creation":"2019-03-27T02:47:54Z"},"accession":"S-EPMC5474656","cross_references":{"pubmed":["28638768"],"doi":["10.1002/open.201600169"]}}