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

Laura Falivene | Zendy; Luigi Cavallo | Zendy; Giovanni Talarico | Zendy

Open Access

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

Author(s) -

Laura Falivene,

Luigi Cavallo,

Giovanni Talarico

Publication year - 2015

Publication title -

acs catalysis

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 4.898

H-Index - 198

ISSN - 2155-5435

DOI - 10.1021/acscatal.5b01363

Subject(s) - propene , steric effects , catalysis , polymerization , chemistry , monomer , homogeneous , group (periodic table) , computational chemistry , density functional theory , volume (thermodynamics) , metal , chain transfer , thermodynamics , polymer chemistry , stereochemistry , organic chemistry , radical polymerization , physics , polymer

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

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