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.

利用量子化学计算研究了从异戊烯中呋喃催化合成的方法。考虑了特异性和非特异性溶剂作用。研究了三种金属的完整催化循环，并与实验数据进行了比较。公开了机理，并且催化剂再生显示出三种金属之间的明显差异。对于Pt，再生对应于具有稳定中间体的两步机理。对于Au和Ru催化剂，再生是一种仅对Au（3.8 kcal / mol）具有低势垒的一步机理。对于金，计算结果与实验相反，因此最有可能催化剂中毒。相反，在Ru的情况下，再生对应于循环的最高过渡状态。