Theoretical modeling of "constrained geometry catalysts" beyond the naked cation approach

Mechanistic aspects of constrained geometry catalyst generation, catalyst-c ocatalyst structural energetics, and olefin activation/insertion have been studied at the MP2/HF level of theory including solvation effects for the p rototypical catalytic species (C5H4SiH2NR)Ti(CH3)(2) (R=CH3 and Bu-t) and s trong Lewis acid [BF3, BCl3 and B(C6F5)(3)] cocatalysts. It is seen that co unteranion and solvation effects are substantial and strongly affect the ol efins polymerization processes.