Metal and Ancillary Ligand Structural Effects on Ethylene Insertion Processes at Cationic Group 4 Centers. A. Systematic, Comparative Quantum Chemical Investigation at Various ab Initio Levels

摘要

Ethylene insertion into the metal-methyl bonds of group 4 (Ti, Zr) (C_5H_5)_2MCH_3~+ and H_2Si(C_5H_4)(~tBuN)MCH_3~+ catalyst cations has been investigated at the ab initio level, employing DZV - and DZP-quality basis sets together with Moller-Plesset perturbative and coupled-cluster single-double excitation wave functio expansions.