LAUSR

Abstract A furan catalytic synthesis from allene is studied with quantum chemistry computations. Both specific and non-specific solvent effect are considered. The complete catalytic cycle is studied for three metals, and compared to experimental data. The mechanism is disclosed and the catalyst regeneration shows clear difference between the three metals. For Pt, the regeneration corresponds to a two-steps mechanism with a stable intermediate. For Au and Ru catalysts the regeneration is a one step mechanism with a low barrier only for Au (3.8 kcal/mol). For Au, the results of the computations contrasts with the experiments, hence a poisoning of the catalyst is most likely. On the contrary, in the Ru case, the regeneration corresponds to the highest transition state of the cycle.