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Theoretical modeling of “constrained geometry catalysts” beyond the naked cation approach

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Abstract

Mechanistic aspects of constrained geometry catalyst generation, catalyst-cocatalyst structural energetics, and olefin activation/insertion have been studied at the MP2/HF level of theory including solvation effects for the prototypical catalytic species (C5H4SiH2NR)Ti(CH3)2 (R=CH3 and tBu) and strong Lewis acid [BF3, BCl3 and B(C6F5)3] cocatalysts. It is seen that counteranion and solvation effects are substantial and strongly affect the olefins polymerization processes.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università della Basilicata, 85100, Potenza, Italy

    Giuseppe Lanza

  2. Dipartimento di Scienze Chimiche, Università di Catania, 95125, Catania, Italy

    Ignazio L. Fragalà

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  1. Giuseppe Lanza
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  2. Ignazio L. Fragalà
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Lanza, G., Fragalà, I.L. Theoretical modeling of “constrained geometry catalysts” beyond the naked cation approach. Topics in Catalysis 7, 45–60 (1999). https://doi.org/10.1023/A:1019163717123

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