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 Bu-t) 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.
Theoretical modeling of "constrained geometry catalysts" beyond the naked cation approach
LANZA, GIUSEPPE;
1999-01-01
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 Bu-t) 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.File in questo prodotto:
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