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Theoretical Exploration of the Oxidative Properties of a [(trenMe1)CuO2]+ Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways
dc.contributor.author | de la LANDE, Aurélien | |
dc.contributor.author | Parisel, Olivier | |
dc.contributor.author | Gérard, Hélène | |
dc.contributor.author | Moliner, Vicent | |
dc.contributor.author | Reinaud, Olivia | |
dc.date.accessioned | 2013-09-10T09:19:42Z | |
dc.date.available | 2013-09-10T09:19:42Z | |
dc.date.issued | 2008-07 | |
dc.identifier.citation | Chemistry - A European Journal, 14, 21, p. 6465–6473 | ca_CA |
dc.identifier.issn | 0947-6539 | |
dc.identifier.uri | http://hdl.handle.net/10234/72584 | |
dc.description.abstract | Singlet and triplet H-transfer reaction paths from CH and NH bonds were examined by means of DFT and spin-flip TD-DFT computations on the [(trenMe1)CuO2]+ adduct. The singlet energy surfaces allow its evolution towards H2O2 and an imine species. Whereas NH cleavage appears to be a radical process, CH rupture results in a carbocation intermediate stabilized by an adjacent N atom and an electrostatic interaction with the [CuIOOH] metal core. Upon injection of an additional electron, the latter species straightforwardly forms a hydroxylated product. Based on these computational results, a new mechanistic description of the reactivity of copper monooxygenases is proposed. | ca_CA |
dc.format.extent | 8 p. | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Wiley | ca_CA |
dc.rights | Copyright © 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
dc.subject | copper | ca_CA |
dc.subject | density functional calculations | ca_CA |
dc.subject | dioxygen | ca_CA |
dc.subject | enzyme models | ca_CA |
dc.subject | hydroxylation | ca_CA |
dc.subject | oxidation | ca_CA |
dc.title | Theoretical Exploration of the Oxidative Properties of a [(trenMe1)CuO2]+ Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | http://dx.doi.org/10.1002/chem.200701595 | |
dc.rights.accessRights | info:eu-repo/semantics/restrictedAccess | ca_CA |
dc.relation.publisherVersion | http://onlinelibrary.wiley.com/doi/10.1002/chem.200701595/full | ca_CA |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
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