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.
|Titolo:||Theoretical modeling of "constrained geometry catalysts" beyond the naked cation approach|
|Autori interni:||LANZA, GIUSEPPE|
|Data di pubblicazione:||1999|
|Rivista:||TOPICS IN CATALYSIS|
|Appare nelle tipologie:||1.1 Articolo in rivista|