Mechanism of the transmetalation of organosilanes to gold

Laura Falivene, David J. Nelson, Stéphanie Dupuy, Steven P. Nolan, Albert Poater, Luigi Cavallo

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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.

Original languageEnglish
Pages (from-to)60-64
Number of pages5
Issue number1
Early online date10 Sep 2015
Publication statusPublished - 29 Feb 2016


  • DFT calculations
  • fluoride-free
  • gold catalysis
  • homogeneous catalysis
  • organosilanes
  • transmetalation

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