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AB‐initio molecular dynamics study of metallocene catalysed ethylene polymerisation
Author(s) -
Iarlori Simonetta,
Buda Francesco,
van Doremaele Gerard,
Meier Robert J.
Publication year - 1995
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.19950890134
Subject(s) - agostic interaction , ethylene , metallocene , cyclopentadienyl complex , ab initio , chemistry , molecular dynamics , computational chemistry , ab initio quantum chemistry methods , polymer chemistry , materials science , crystallography , polymerization , catalysis , molecule , organic chemistry , polymer , metal
Ab‐initio Molecular Dynamics simulations on ethylene insertion in a bridged di(cyclopentadienyl) methylzirconocene have revealed that the entire reaction path starting from the π‐coordinated ethylene‐zirconocene complex up to and including propyl formation takes place in about 150 femtoseconds, which is unexpectedly fast, and suggesting the absence of any significant barrier of activation. Starting from a reactant structure without α‐H agostic interaction, at T=400 K such an interaction evolves during the course of the insertion reaction and before the propyl is formed. The product state exhibits γ‐H agostic interaction.