title: Comparison of different ruthenium-alkylidene bonds in the activation step with N-heterocyclic carbene Ru-catalysts for olefins metathesis.
abstract: Density functional theory calculations have been used to investigate the activation steps involving three of the most used alkylidene groups in Ru-catalysts for olefins metathesis. Specifically, we compared the benzylidene, the indenylidene and a phosphonium alkylidene groups. Calculations reveal that the benzylidene and the indenylidene groups behave rather similarly, despite their structural differences. The phosphonium alkylidene group seems to have the most favourable activation pathway.
authors.affiliation: Department of Chemistry and Biology, University of Salerno, Via Ponte don Melillo, Fisciano, I-84084, Italy.
authors.forename: Albert
authors.initials: A
authors.lastname: Poater
authors.forename: Francesco
authors.initials: F
authors.lastname: Ragone
authors.forename: Andrea
authors.initials: A
authors.lastname: Correa
authors.forename: Luigi
authors.initials: L
authors.lastname: Cavallo