Buried Volume Analysis for Propene Polymerization Catalysis Promoted by Group 4 Metals: a Tool for Molecular Mass Prediction

Laura Falivene, Luigi Cavallo, Giovanni Talarico

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

A comparison of the steric properties of homogeneous single site catalysts for propene polymerization using the percentage of buried volume (%VBur) as molecular descriptor is reported. The %VBur calculated on the neutral precursors of the active species seems to be a reliable tool to explain several experimental data related to the propene insertion and to the monomer chain transfer. Interestingly, a linear correlation between the buried volume calculated for a large set of neutral precursors and the energetic difference between propagation and termination steps calculated by DFT methods is found for Group 4 metal catalysts. The “master curves” derived for Ti, Zr and Hf confirm not only that the %VBur is an appropriate molecular descriptor for the systems considered but also that it could be used as tool for a large computational screening of new ligands.
Original languageEnglish (US)
Pages (from-to)6815-6822
Number of pages8
JournalACS Catalysis
Volume5
Issue number11
DOIs
StatePublished - Oct 14 2015

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