Oxygen Atom Transfer Reactions from Mimoun Complexes to Sulfides and Sulfoxides. A Bonding Evolution Theory Analysis
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Otros documentos de la autoría: González Navarrete, Patricio; Sensato, Fabricio R.; Andres, Juan; Longo, Elson
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Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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http://dx.doi.org/ 10.1021/jp504172g |
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Título
Oxygen Atom Transfer Reactions from Mimoun Complexes to Sulfides and Sulfoxides. A Bonding Evolution Theory AnalysisFecha de publicación
2014-07Editor
American Chemical SocietyCita bibliográfica
GONZALEZ-NAVARRETE, Patricio, et al. Oxygen Atom Transfer Reactions from Mimoun Complexes to Sulfides and Sulfoxides. A Bonding Evolution Theory Analysis. The Journal of Physical Chemistry A, 2014, 118.31: 6092-6103.Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.acs.org/doi/abs/10.1021/jp504172gVersión
info:eu-repo/semantics/publishedVersionPalabras clave / Materias
Resumen
In this research, a comprehensive theoretical investigation has been conducted on oxygen atom transfer (OAT) reactions from Mimoun complexes to sulfides and sulfoxides. The joint use of the electron localization ... [+]
In this research, a comprehensive theoretical investigation has been conducted on oxygen atom transfer (OAT) reactions from Mimoun complexes to sulfides and sulfoxides. The joint use of the electron localization function (ELF) and Thom’s catastrophe theory (CT) provides a powerful tool to analyze the evolution of chemical events along a reaction pathway. The progress of the reaction has been monitored by structural stability domains from ELF topology while the changes between them are controlled by turning points derived from CT which reveal that the reaction mechanism can be separated in several steps: first, a rupture of the peroxo O1–O2 bond, then a rearrangement of lone pairs of the sulfur atom occurs and subsequently the formation of S–O1 bond. The OAT process involving the oxidation of sulfides and sulfoxides is found to be an asynchronous process where O1–O2 bond breaking and S–O1 bond formation processes do not occur simultaneously. Nucleophilic/electrophilic characters of both dimethyl sulfide and dimethyl sulfoxide, respectively, are sufficiently described by our results, which hold the key to unprecedented insight into the mapping of electrons that compose the bonds while the bonds change. [-]
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J. Phys. Chem. A, 2014, 118 (31)Derechos de acceso
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