Structural and Electronic Characterization of Ethyl and C(Me)2 Bridged Substituted-Dicyclopentadienylzirconnium Type Metallocene Catalysts

In this work a structure-function performance relationship of bis(cyclopentadienyl)-based metallocene catalysts is presented. In particular, the effects of substitution on Cp ligand and bridge type on the steric, structural and electronic properties, as well as on HOMO-LUMO band gap were investigated. General results showed that stereoselectivity of catalysts are generally improved by decreasing ΔEHOMO-LUMO and Zr-C1 distances, and increasing NBO charge on Zr centre

Keywords:

Metallocene catalysts , Olefin polymerization , DFT , NBO , QTAIM