DFT studies on isomerization reactions in the copolymerization of ethylene and methyl acrylate catalyzed by Ni-diimine and Pd-diimine complexes.

Gradient corrected density functional theory (DFT) has been used to investigate the isomerization reactions in the process of the ethylene/methyl acrylate copolymerization catalyzed by Pd-dimine and Ni-dimine complexes, modeled by a generic system NwedgeN-M-(CH3)+; NwedgeN=-N(H)-C(H)-C(H)-N(H)-. The influence of the polar group and of the metal on the… CONTINUE READING