title: The Right Computational Recipe for Olefin Metathesis with Ru-Based Catalysts: The Whole Mechanism of Ring-Closing Olefin Metathesis.
abstract: The initiation mechanism of ruthenium methylidene complexes was studied detailing mechanistic insights of all involved reaction steps within a classical olefin metathesis pathway. Computational studies reached a good agreement with the rarely available experimental data and even enabled to complement them. As a result, a highly accurate computational and rather cheap recipe is presented; M06/TZVP//BP86/SVP (PCM, P = 1354 atm).
authors.affiliation: Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona , Campus Montilivi, 17071 Girona, Catalonia, Spain.
authors.forename: Albert
authors.initials: A
authors.lastname: Poater
authors.affiliation: Institute for Chemistry and Technology of Materials, Graz University of Technology , Stremayrgasse 9, A 8010 Graz, Austria.|Kaust Catalysis Center, Physical Sciences and Engineering Division, King Abdullah University of Science and Technology , Thuwal 23955-6900, Saudi Arabia.
authors.forename: Eva
authors.initials: E
authors.lastname: Pump
authors.affiliation: Kaust Catalysis Center, Physical Sciences and Engineering Division, King Abdullah University of Science and Technology , Thuwal 23955-6900, Saudi Arabia.
authors.forename: Sai Vikrama Chaitanya
authors.initials: SV
authors.lastname: Vummaleti
authors.affiliation: Kaust Catalysis Center, Physical Sciences and Engineering Division, King Abdullah University of Science and Technology , Thuwal 23955-6900, Saudi Arabia.|Dipartimento di Chimica e Biologia, Università di Salerno , Via Ponte don Melillo, I-84084 Fisciano (SA), Italy.
authors.forename: Luigi
authors.initials: L
authors.lastname: Cavallo