DFT Studies on the Copolymerization of #alpha#-Olefins with Polar Monomers: Comonomer Binding by Nickel-and Palladium-Based Catalysts with Brookhart and Grubbs Ligands

摘要

Gradient-corrected density functional theory has been used to study the polar monomer binding mode in complex~swith Ni- and Pd-basedBrookhait-diimine (cationic) and Grubbs- salicylaldiminato (neutral) catalysts. Methyl acrylate and vinyl acrylate, as well as their fluorinated derivatives, have been studied as the comonomers in the copolymerization with cx.-olefins. Two binding mode