Structural Characterization of β-Agostic Bonds in Pd-Catalyzed Polymerization

Hongwei Xu, Chunhua Tony Hu, Xiaoping Wang, Tianning Diao

Research output: Contribution to journalArticlepeer-review


β-agostic Pd complexes are critical intermediates in catalytic reactions, such as olefin polymerization and Heck reactions. Pd β-agostic complexes, however, have eluded structural characterization, due to the fact that these highly unstable molecules are difficult to isolate. Herein, we report the single-crystal X-ray and neutron diffraction characterization of β-agostic (α-diimine)Pd-ethyl intermediates in polymerization. Short Cα-Cβ distances and acute Pd-Cα-Cβ bond angles combined serve as unambiguous evidence for the β-agostic interaction. Characterization of the agostic structure and the kinetic barrier for β-H elimination offer important insight into the fundamental understanding of agostic bonds and the mechanism of polymerization.

Original languageEnglish (US)
Pages (from-to)4099-4102
Number of pages4
Issue number21
StatePublished - Nov 13 2017

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry


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