Density functional theory study of ruthenium (II)-Catalyzed [2+2+2] cycloaddition of 1,6-diynes with tricarbonyl compounds

摘要

Density functional theory has been employed to study the mechanism of the [2+2+2] ruthenium(II)-catalyzed cycloaddition between 1,6-diynes and tricarbonyl compounds, proposing a viable multistep-pathway according with that was previously suggested, but clarifying some aspects. This process is compared with the one-step reaction in absence of catalyst.