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Theoretical modeling of “constrained geometry catalysts” beyond the naked cation approach (1999)

Lanza, Giuseppe ; Fragalà, Ignazio L.

Springer

Topics in catalysis 7 (1999), S. 45-60

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ISSN: 1572-9028

Keywords: constrained geometry catalysts ; naked cation ; cocatalyst ; contact ion-pairs ; solvent effect ; olefin activation/insertion

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1023/A:1019163717123

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