Ethylene Trimerization Using Chromium Pyridyl Amine Complexes: A Computational Study

ABSTRACT

Selective trimerization of ethylene to produce 1-hexene is a commercially practiced process that yields valuable comonomer for linear low density polyethylene production. Several years ago, ExxonMobil chemists developed a family of chromium catalysts useful for ethylene trimerization, but a mechanistic understanding of the catalysis remained elusive. This talk presents a mechanistic proposal to explain the catalytic selectivity, supported by a computational exploration of proposed cycle. Results will be discussed in terms of geometric requirements for reaction and the fundamental steps involved in catalysis.