Abstract
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 PhSnMe(3) is experimentally shown to take place in the presence of a [Me(3)PAuCl] 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.