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| Ministerio de EconomÃa y Competitividad (Espanya) | |
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Gómez-Suárez, Adrián
Oonishi, Yoshihiro Martin, Anthony R. Vummaleti, Sai Vikrama Chaitanya Nelson, David J. Cordes, David B. Slawin, Alexandra M. Z. Cavallo, Luigi Nolan, Steven P. Poater Teixidor, Albert |
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| 2016 January 18 | |
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KGaA, Weinheim.Herein, we present a detailed investigation of the mechanistic aspects of the dual gold-catalysed hydrophenoxylation of alkynes by both experimental and computational methods. The dissociation of [{Au(NHC)}2(μ-OH)][BF4] is essential to enter the catalytic cycle, and this step is favoured by the presence of bulky, non-coordinating counter ions. Moreover, in silico studies confirmed that phenol does not only act as a reactant, but also as a co-catalyst, lowering the energy barriers of several transition states. A gem-diaurated species might form during the reaction, but this lies deep within a potential energy well, and is likely to be an "off-cycle" rather than an "in-cycle" intermediate A.P. thanks the Spanish MINECO (project CTQ2014-59832-JIN and FEDER grant UNGI10-4E-801 and the European Commission for a Career Integration Grant (CIG09-GA-2011-293900) |
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| application/pdf | |
| http://hdl.handle.net/10256/13297 | |
| eng | |
| Wiley | |
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info:eu-repo/semantics/altIdentifier/doi/10.1002/chem.201503097 info:eu-repo/semantics/altIdentifier/issn/0947-6539 info:eu-repo/semantics/altIdentifier/eissn/1521-3765 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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| Tots els drets reservats | |
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Funcional de densitat, Teoria del
Density functionals Catà lisi homogènia Homogeneous catalysis Mecanismes de reacció (QuÃmica) Reaction mechanisms (Chemistry) Alquins Alkynes |
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| On the Mechanism of the Digold(I)-Hydroxide-Catalysed Hydrophenoxylation of Alkynes | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
