Origin of the regiochemistry of propene insertion at octahedral column 4 polymerization catalysts: design or serendipity?
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.
Talarico
Giovanni
G
Dipartimento di Chimica, Università di Napoli, Via Cintia, 80126 Napoli, Italy. lcavallo@unisa.it
Busico
Vincenzo
V
Cavallo
Luigi
L