title: A DFT study of conjugated dienes polymerisation catalyzed by [Cp*ScR]+: insights into the propensity for cis-1,4 insertion.
abstract: Calculation of the free energy profile for 1,4 butadiene polymerisation catalyzed by [Cp*ScR](+) highlights the kinetic preference for cis-1,4 over trans-1,4 insertions. The main differences between cis and trans configuration rely on the thermodynamics and the geometry of the precursor diene adduct.
authors.affiliation: University of Toulouse, INSA, UPS, LPCNO, 135 avenue de Rangueil, F-31077 Toulouse, France.
authors.forename: Lionel
authors.initials: L
authors.lastname: Perrin
authors.forename: Fanny
authors.initials: F
authors.lastname: Bonnet
authors.forename: Marc
authors.initials: M
authors.lastname: Visseaux
authors.forename: Laurent
authors.initials: L
authors.lastname: Maron
mesh_terms: D002070:Butadienes / Q000737:chemistry*; D002384:Catalysis; D007700:Kinetics; D011108:Polymers / Q000737:chemistry*; D012538:Scandium / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D002070:Butadienes; D011108:Polymers; D012538:Scandium