Insight into the mechanism of thermal stability of α-diimine nickel complex in catalyzing ethylene polymerization

Liang Zhu, Dandan Zang, Yi Wang, Yintian Guo, Baiyu Jiang, Feng He, Zhisheng Fu, Zhiqiang Fan, Michael A. Hickner, Zi Kui Liu, Long Qing Chen

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


The union of experimental and computational methods can accelerate the development of polymerization catalysts for industrial applications. Herein, we report complementary experimental and computational studies of the thermal stability of α-diimine nickel complexes by using thermally stable Cat. 1 and a typical Brookhart catalyst (B-Cat) as models. Experimentally, we found that many more nickel atoms could be activated for Cat. 1 at elevated temperature during the ethylene polymerization process compared to those for B-Cat. Computationally, first-principle calculations showed that the decomposition energies of Cat. 1 were found to be higher than those of B-Cat, contributing to the activation observed for Cat. 1. We found that the presence of ethydene evidently affected the conformation of C1-N1-Ni-N2-C2 five-membered ring (where the nickel center is located) of Cat. 1, turning the envelope conformation (B-Cat) into a half-chair conformation (Cat. 1). According to calculations, the decomposition energy of the latter was 17.4 kJ/mol higher than that of the former. These results provide information to elucidate the mechanism of thermal stability of α-diimine nickel catalyst and significantly advance the development of thermally stable α-diimine nickel catalysts used in industry.

Original languageEnglish (US)
Pages (from-to)1196-1203
Number of pages8
Issue number6
StatePublished - Mar 27 2017

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry


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