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| Ministerio de EconomÃa y Competitividad (Espanya) | |
|
Falivene, Laura
Nelson, David J. Dupuy, Stéphanie Nolan, Steven P. Poater Teixidor, Albert Cavallo, Luigi |
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| 2016 February | |
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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 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) |
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| application/pdf | |
| http://hdl.handle.net/10256/13309 | |
| eng | |
| Wiley Open Access | |
|
info:eu-repo/semantics/altIdentifier/doi/10.1002/open.201500172 info:eu-repo/semantics/altIdentifier/eissn/2191-1363 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/ info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG |
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| Attribution 3.0 Spain | |
| http://creativecommons.org/licenses/by/3.0/es/ | |
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Funcional de densitat, Teoria del
Density functionals Mecanismes de reacció (QuÃmica) Reaction mechanisms (Chemistry) |
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| Mechanism of the Transmetalation of Organosilanes to Gold | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
