title: Effects of the Grafting of Lanthanum Complexes on a Silica Surface on the Reactivity: Influence on Ethylene, Propylene, and 1,3-Butadiene Homopolymerization.
abstract: In this contribution, we report full details of the ethylene, 1,3-butadiene, and propylene homopolymerization processes mediated by alkylated bis(trimethyl)silylamide lanthanide-grafted complexes using a density functional theory (DFT) study of the initiation and first propagation steps. These systems allows us (i) to examine the role of the grafting mode on the kinetics and thermodynamics of the three processes considered, (ii) to confirm the catalytic behavior of these grafted complexes in ethylene polymerization, (iii) to rationalize the experimental preference for 1,4-cis polymerization of 1,3-butadiene, and (iv) to provide unprecedented information on the catalytic activity of the lanthanide-grafted complex as a propylene hompolymerization catalyst.
authors.affiliation: Université de Toulouse, INSA, UPS, LPCNO, IRSAMC , 135 avenue de Rangueil, F-31077 Toulouse, France.|CNRS, UMR 5215, IRSAMC , F-31077 Toulouse, France.
authors.forename: Iker
authors.initials: I
authors.lastname: Del Rosal
authors.affiliation: Université de Toulouse, INSA, UPS, LPCNO, IRSAMC , 135 avenue de Rangueil, F-31077 Toulouse, France.|CNRS, UMR 5215, IRSAMC , F-31077 Toulouse, France.
authors.forename: Ahmed
authors.initials: A
authors.lastname: Yahia
authors.affiliation: Université de Toulouse, INSA, UPS, LPCNO, IRSAMC , 135 avenue de Rangueil, F-31077 Toulouse, France.|CNRS, UMR 5215, IRSAMC , F-31077 Toulouse, France.
authors.forename: Laurent
authors.initials: L
authors.lastname: Maron