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Updated: Sep 17, 2025

Millifluidics for Chemical Synthesis and Time-resolved Mechanistic Studies
Published on: November 27, 2013
Flash Communication: Challenging Computational Description of Gold(I)/Gold(III) Catalytic Cycles
Isabel Arranz1,2, Feliu Maseras1,2, Antonio M Echavarren1,2
1Institute of Chemical Research of Catalonia (ICIQ-CERCA), The Barcelona Institute of Science and Technology, Av. Països Catalans 16, 43007 Tarragona, Spain.
None:
We have investigated the mechanism of cross-coupling reactions catalyzed by gold-(I) complexes without the assistance of chelating ligands. Following pioneering studies by Kochi, gold-(I) complexes with simple alkyl phosphines as ligands are considered. The reaction between cinnamyl bromide and PhSnMe3 is experimentally shown to take place in the presence of a [Me3PAuCl] complex. However, our attempt to characterize computationally, using density functional theory (DFT), a mechanism following a plausible gold-(I)/gold-(III) catalytic cycle unearths an unexpectedly complex situation, showing a large range of energy values computed with different functionals.
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