Density Functional Theory Study of the Regioselectivity in Copolymerization of bis-Styrenic Molecules with Propylene Using Zirconocene Catalyst

Density functional theory (DFT) was used to study the regioselectivity of copolymerization propylene and bis-styrenic molecules (DVB BVPE) using a zirconocene catalyst. This reveals following: when hydrogen is introduced reactivate catalyst on vinyl bonds containing DVB or BVPE, second bond inserted into polymer in regio-irregular 1,2-way. (I) The 1,2-insertion mode forms more thermodynamically stable products. (II) 2,1 insertion, DVB-PP1, BVPE-PP1 needs rotate 180° along Zr-C1 complete process; thus, it easier accomplish 1,2 insertion. (III) analysis local electrophilicity/nucleophilicity index Fukui functions also indicate that optimal insertion mode. Investigating mechanism this experimental phenomenon important development functionalization strategy for polypropylene (PP) polymers.