Molecular modeling of metallocene catalyzed copolymerization of ethylene with functional comonomers

Metallocene catalyzed copolymerization of ethylene with comonomers having p olar functional groups (alcohols, carboxylic acids and esters) has been stu died experimentally and by molecular modeling. The polar functional groups strongly reduce the activity of the catalyst. The deactivation of the catal yst is investigated with DFT calculations on some model systems. The effect of the spacer length between the double bond and the functional group is a nalyzed using molecular dynamics and molecular mechanics methods, and compa red with experiments. (C) 1999 Elsevier Science Ltd. All rights reserved.