R. Ghez, M.B. Small
JES
Ab initio molecular dynamics simulations of a catalytic reaction are presented. Ethylene insertion is observed to proceed in a SiH2-bridged di(cyclopentadienyl)methylzirconocene cation as well as in the corresponding titanocene cation. The entire reaction path starting from the π coordinated ethylene-metallocene complex up to and including propyl formation takes place in about 150 fs for the zirconocene and 500 fs for the titanocene. For both a Zr and a Ti based monocyclopentadienyl metallocene no insertion was observed, which is indicative of a barrier to insertion. In accordance with this, stepwise variation of the relevant C-C distance along the reaction path as set prior to the dynamics simulation did reveal insertion. These data are in qualitative agreement with results obtained from static simulations on similar species.
R. Ghez, M.B. Small
JES
Sung Ho Kim, Oun-Ho Park, et al.
Small
T.N. Morgan
Semiconductor Science and Technology
Frank R. Libsch, Takatoshi Tsujimura
Active Matrix Liquid Crystal Displays Technology and Applications 1997