Isabel Arranz, Feliu Maseras, Antonio M Echavarren
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Flash Communication: Challenging Computational Description of Gold(I)/Gold(III) Catalytic Cycles.
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.
期刊介绍：
Organometallics is the flagship journal of organometallic chemistry and records progress in one of the most active fields of science, bridging organic and inorganic chemistry. The journal publishes Articles, Communications, Reviews, and Tutorials (instructional overviews) that depict research on the synthesis, structure, bonding, chemical reactivity, and reaction mechanisms for a variety of applications, including catalyst design and catalytic processes; main-group, transition-metal, and lanthanide and actinide metal chemistry; synthetic aspects of polymer science and materials science; and bioorganometallic chemistry.
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