Jump to main content
Jump to site search

Issue 35, 2018
Previous Article Next Article

Mechanistic details of ethylene polymerization reaction using methallyl nickel(II) catalysts

Author affiliations

Abstract

The mechanism of ethylene polymerization by means of neutral methallyl-Ni(II) complexes has been studied by quantum chemical calculations. Two isomer complexes having different ligand functionalization at the ortho or para position, and co-activated with trispentafluorephenylborane [B(C6F5)3], were studied according to the Cossee–Arlman's mechanism. Comparison of the reaction mechanism of both isomers shows that energy barriers strongly depend on ligand-functionalization and are mostly due to structural rearrangements. In addition, it was found that para-functionalization can be distinguished by favorable σ-donation whereas ortho-functionalization is more prone to a π back-donation process. Our results concerning the polymerization process for ortho and para isomers not only provide a theoretical perspective of available experimental data, but also explain the experimentally observed higher molecular weight of the methallyl-Ni(II) ortho isomer co-catalyzed by B(C6F5)3, revealing the role of ligand-functionalization in polyethylene production.

Graphical abstract: Mechanistic details of ethylene polymerization reaction using methallyl nickel(ii) catalysts

Back to tab navigation

Supplementary files

Publication details

The article was received on 22 Jun 2018, accepted on 05 Aug 2018 and first published on 28 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP03955K
Citation: Phys. Chem. Chem. Phys., 2018,20, 22915-22925
  •   Request permissions

    Mechanistic details of ethylene polymerization reaction using methallyl nickel(II) catalysts

    D. E. Ortega, D. Cortés-Arriagada and A. Toro-Labbé, Phys. Chem. Chem. Phys., 2018, 20, 22915
    DOI: 10.1039/C8CP03955K

Search articles by author

Spotlight

Advertisements