Copolymerization of ethylene with polar monomers: Chain propagation and side reactions. A DFT theoretical study using Zwitterionic Ni(II) and Pd(II) catalysts

Calculations utilizing anionic substituted derivatives of the cationic N^N Ni(II) and Pd(II) diimine Brookhart complex is conducted on the barriers of ethylene and acrylontrile insertion into a M- methyl, propyl and CH(CN)Et bond for M=Ni, Pd. The possibility of side reactions such as chelate formation with the polar functionality and oligomerization of the active species after acrylonitrile insertion are explored.