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

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    acscatal2E5b01363.pdf
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    Description:
    Accepted Manuscript
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    Type
    Article
    Authors
    Falivene, Laura cc
    Cavallo, Luigi cc
    Talarico, Giovanni cc
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2015-10-14
    Online Publication Date
    2015-10-14
    Print Publication Date
    2015-11-06
    Permanent link to this record
    http://hdl.handle.net/10754/579431
    
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    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.
    Citation
    Buried Volume Analysis for Propene Polymerization Catalysis Promoted by Group 4 Metals: a Tool for Molecular Mass Prediction 2015:151002130057006 ACS Catalysis
    Publisher
    American Chemical Society (ACS)
    Journal
    ACS Catalysis
    DOI
    10.1021/acscatal.5b01363
    Additional Links
    http://pubs.acs.org/doi/10.1021/acscatal.5b01363
    ae974a485f413a2113503eed53cd6c53
    10.1021/acscatal.5b01363
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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