On the Mechanism of the Digold(I)-Hydroxide-Catalysed Hydrophenoxylation of Alkynes

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Gómez-Suárez, Adrián
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Oonishi, Yoshihiro
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Martin, Anthony R.
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Vummaleti, Sai Vikrama Chaitanya
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Nelson, David J.
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Cordes, David B.
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Slawin, Alexandra M. Z.
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Cavallo, Luigi
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Nolan, Steven P.
orcId Poater Teixidor, Albert​ researcherId Poater Teixidor, Albert​ scopusId Poater Teixidor, Albert​ ​
Poater Teixidor, Albert
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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 ​
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