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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...
The equilibrium geometries and harmonic vibrational frequencies of some lanthanide trihalides LnX 3 (Ln = Gd, Lu; X = F, Cl) have been investigated using ab initio relativistic effective core potential Hartree-Fock, complete active space multiconfigurational self-consistent field and second-order M ller-Plesset calculations. In accordance with experimental data, the ab initio results indicate...
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