期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 22, 期 3, 页码 1125-1132出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201503097
关键词
alkynes; density functional calculations; gold; homogeneous catalysis; hydrophenoxylation; reaction mechanisms
资金
- ERC
- EPSRC
- Syngenta
- King Abdullah University of Science and Technology
- Uehara Memorial Foundation
- Spanish MINECO [CTQ2014-59832-JIN]
- FEDER [UNGI10-4E-801]
- European Commission [CIG09-GA-2011-293900]
- Engineering and Physical Sciences Research Council [EP/K031252/1, EP/K039210/1] Funding Source: researchfish
- EPSRC [EP/K031252/1, EP/K039210/1] Funding Source: UKRI
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)(mu-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.
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