Molecular modeling of metallocene catalyzed copolymerisation of ethylene with functional comonomers

Metallocene catalyzed copolymerization of ethylene with comonomers having polar functional groups (alcohols, carboxylic acids and esters) has been studied experimentally and by molecular modeling. The polar functional groups strongly reduce the activity of the catalyst. The deactivation of the catalyst is investigated with DFT calculations on some model systems. The effect of the spacer length between the double bond and the functional group is analyzed using molecular dynamics and molecular mechanics methods, and compared with experiments.