Preparation, structure, and ether cleavage of a mixed hapticity allyl compound of calcium

Phillip Jochmann, Thomas P. Spaniol, Stephen C. Chmely, Timothy P. Hanusa, Jun Okuda

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23 Scopus citations


The synthesis, characterization, and decomposition pathway of the 18-crown-6 adduct of bis(allyl)calcium [Ca(η1-C3H 5)(η3-C3H5)(18-crown-6)] (2) are reported. The solid-state structure of adduct 2 features one σ- and one π-bonded allyl ligand at the metal center. 2 is the first structurally characterized example of a mononuclear calcium complex bearing a purely σ-bound allyl ligand. DFT calculations indicate that [Ca(η 1-C3H5)(η3-C3H 5)(18-crown-6)] and [Ca(η1-C3H 5)2(18-crown-6)] conformations are close in energy. In THF solution, η3-allyl ligands are observed exclusively at both ambient temperature and -95 °C. 2 undergoes rapid cleavage of the crown ether to give vinyl-terminated alcoholates of different chain length with a half-life of t1/2 = 2.5 h.

Original languageEnglish (US)
Pages (from-to)5291-5296
Number of pages6
Issue number19
StatePublished - Oct 10 2011

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry


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