title: Origin of the regiochemistry of propene insertion at octahedral column 4 polymerization catalysts: design or serendipity?
abstract: The new octahedral column 4 catalysts bearing phenoxy-amine or phenoxy-imine ligands have opposite regioselectivities in propene polymerization. In this Communication, we report on a QM/MM investigation indicating that one of the key factors controlling the regiochemistry of propene insertion is the nature of the N atoms: steric and electronic effects related to the different hybridization synergically favor 1,2 or 2,1 insertion when the said N's are respectively of amine or imine type.
authors.affiliation: Dipartimento di Chimica, Università di Napoli, Via Cintia, 80126 Napoli, Italy. lcavallo@unisa.it
authors.forename: Giovanni
authors.initials: G
authors.lastname: Talarico
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Busico
authors.forename: Luigi
authors.initials: L
authors.lastname: Cavallo