title: The intriguing modeling of cis-trans selectivity in ruthenium-catalyzed olefin metathesis.
abstract: In this study we have investigated computationally the origin of the cis-trans selectivity in the Ru-catalyzed cross metathesis (CM) of a prototype monosubstituted olefin, i.e., propene. Our calculations suggest that the origin of the preferential formation of trans-olefins is in the product release step, which prevents the initially formed cis-olefin from escaping the metal, and returns it to the reaction pool until the trans-olefin is formed.
authors.affiliation: MoLNaC - Modeling Lab for Nanostructures and Catalysis (http://www.molnac.unisa.it), Dipartimento di Chimica, Università di Salerno, Via Ponte don Melillo, I-84084 Fisciano (SA), Italy.
authors.forename: Naeimeh
authors.initials: N
authors.lastname: Bahri-Laleh
authors.forename: Raffaele
authors.initials: R
authors.lastname: Credendino
authors.forename: Luigi
authors.initials: L
authors.lastname: Cavallo