{ "dc.contributor.author": "Poater Teixidor, Albert" , "dc.contributor.author": "Solà i Puig, Miquel" , "dc.date.accessioned": "2013-10-01T06:36:10Z" , "dc.date.available": "2013-10-01T06:36:10Z" , "dc.date.issued": "2013" , "dc.identifier.issn": "1860-5397" , "dc.identifier.uri": "http://hdl.handle.net/10256/8382" , "dc.description.abstract": "In this work we analyze the whole molecular mechanism for intramolecular aromatic hydroxylation through O2 activation by a Schiff hexaazamacrocyclic dicopper(I) complex, [CuI2(bsH2m)]2+. Assisted by DFT calculations, we unravel the reaction pathway for the overall intramolecular aromatic hydroxylation, i.e., from the initial O2 reaction with the dicopper(I) species to first form a CuICuII-superoxo species, the subsequent reaction with the second CuI center to form a μ-η2:η2-peroxo-CuII 2 intermediate, the concerted peroxide O–O bond cleavage and C–O bond formation, followed finally by a proton transfer to an alpha aromatic carbon that immediately yields the product [CuII 2(bsH2m-O)(μ-OH)]2+" , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "Beilstein-Institut" , "dc.relation": "MICINN/PN 2012-2015/RYC-2009-05226" , "dc.relation": "MICINN/PN 2012-2014/CTQ2011-23156" , "dc.relation": "AGAUR/2009-2014/2009 SGR-637" , "dc.relation": "AGAUR/2011BE100793" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.3762/bjoc.9.63" , "dc.relation.ispartof": "Beilstein Journal of Organic Chemistry, 2013, núm. 9, p. 585-593" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Attribution 3.0 Spain" , "dc.rights.uri": "http://creativecommons.org/licenses/by/3.0/es/" , "dc.subject": "Compostos aromàtics" , "dc.subject": "Aromatic compounds" , "dc.subject": "Enllaços químics" , "dc.subject": "Chemical bonds" , "dc.subject": "Química quàntica" , "dc.subject": "Quantum chemistry" , "dc.title": "Complete σ* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper (I) complex" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/openAccess" , "dc.embargo.terms": "Cap" , "dc.relation.projectID": "info:eu-repo/grantAgreement/EC/FP7/293900" , "dc.type.version": "info:eu-repo/semantics/publishedVersion" , "dc.identifier.doi": "http://dx.doi.org/10.3762/bjoc.9.63" , "dc.identifier.idgrec": "017517" , "dc.contributor.funder": "Ministerio de Ciencia e Innovación (Espanya)" , "dc.contributor.funder": "Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recerca" }