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    Unraveling the role of entropy in tuning unimolecular vs . bimolecular reaction rates: The case of olefin polymerization catalyzed by transition metals

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    Type
    Article
    Authors
    Falivene, Laura cc
    Barone, Vincenzo
    Talarico, Giovanni cc
    KAUST Department
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    KAUST Grant Number
    KAUST-2017-C0854
    Date
    2018-04-24
    Online Publication Date
    2018-04-24
    Print Publication Date
    2018-06
    Permanent link to this record
    http://hdl.handle.net/10754/627871
    
    Metadata
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    Abstract
    Olefin polymerization catalyzed by Group 4 transition metals is studied here as test case to reveal the entropy effects when bimolecular and unimolecular reactions are computed for processes occurring in solution. Catalytic systems characterized by different ligand frameworks, metal, and growing polymeric chain for which experimental data are available have been selected in order to validate the main approaches to entropy calculation. Applying the “standard” protocol results in a strong disagreement with the experimental results and the methods introducing a direct correction of the translational entropy term based on a single experimental parameter emerge as the most reliable. The general and powerful computational tool achieved in this study can represent a further step towards the “catalyst design” to control and predict the molecular mass of the resulting polymers.
    Citation
    Falivene L, Barone V, Talarico G (2018) Unraveling the role of entropy in tuning unimolecular vs . bimolecular reaction rates: The case of olefin polymerization catalyzed by transition metals. Molecular Catalysis 452: 138–144. Available: http://dx.doi.org/10.1016/j.mcat.2018.04.012.
    Sponsors
    Funding sources from the University of Naples Federico II (Ricerca Ateneo DR_409_2017). G.T. thanks the Kaust Catalysis Center of King Abdullah University of Science and Technology, Thuwal, Saudi Arabia, for the visiting contract KAUST-2017-C0854.
    Publisher
    Elsevier BV
    Journal
    Molecular Catalysis
    DOI
    10.1016/j.mcat.2018.04.012
    Additional Links
    http://www.sciencedirect.com/science/article/pii/S2468823118301433
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.mcat.2018.04.012
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

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