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

L. Falivene, L. Cavallo and G. Talarico
ACS Catal 5 (11), 6815-6822, (2015)

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

Keywords

Propene polymerization catalysis, Buried volume, Metallocene and postmetallocene systems, Chain transfer to the monomer

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 density functional theory (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.

Code

DOI: 10.1021/acscatal.5b01363

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