title: Density functional theory study of ruthenium (II)-catalyzed [2+2+2] cycloaddition of 1,6-diynes with tricarbonyl compounds.
abstract: 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.
authors.affiliation: Departamento de Quimica Fisica, Facultade de Quimica, Universidade de Santiago de Compostela, Avenida das Ciencias s/n, 15782 Santiago de Compostela, Galicia, Spain. qftjesus@usc.es
authors.forename: Jesús
authors.initials: J
authors.lastname: Rodríguez-Otero
authors.forename: M Merced
authors.initials: MM
authors.lastname: Montero-Campillo
authors.forename: Enrique M
authors.initials: EM
authors.lastname: Cabaleiro-Lago