Mechanism of the Transmetalation of Organosilanes to Gold
dc.contributor.author
dc.date.accessioned
2016-12-02T08:28:50Z
dc.date.available
2016-12-02T08:28:50Z
dc.date.issued
2016-02
dc.identifier.uri
dc.description.abstract
Density functional theory (DFT) calculations were carried out
to study the reaction mechanism of the first transmetalation of
organosilanes to gold as a cheap fluoride-free process. The versatile
gold(I) complex [Au(OH)(IPr)] permits very straightforward
access to a series of aryl-, vinyl-, and alkylgold silanolates
by reaction with the appropriate silane reagent. These silanolate
compounds are key intermediates in a fluoride-free process
that results in the net transmetalation of organosilanes to
gold, rather than the classic activation of silanes as silicates
using external fluoride sources. However, here we propose
that the gold silanolate is not the active species (as proposed
during experimental studies) but is, in fact, a resting state
during the transmetalation process, as a concerted step is preferred
dc.description.sponsorship
A. P. thanks the Spanish Ministry of Economy and Competitiveness (MINECO) for project CTQ2014-59832-JIN and the European Commission for a Career Integration Grant (CIG09-GA-2011-293900)
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Wiley Open Access
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-59832-JIN/ES/ESCANEO COMPUTACIONAL DE RELACIONES ESTRUCTURA%2FACTIVIDAD DE CATALIZADORES DE OXIDACION DEL AGUA PARA LA GENERACION DE H2/
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Reproducció digital del document publicat a: http://dx.doi.org/10.1002/open.201500172
dc.relation.ispartof
ChemistryOpen, vol. 5, núm. 1, p. 60-64
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Articles publicats (D-Q)
dc.rights
Attribution 3.0 Spain
dc.rights.uri
dc.subject
dc.title
Mechanism of the Transmetalation of Organosilanes to Gold
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/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
025562
dc.contributor.funder
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
2191-1363