Abstract
Some alkynes R 1CCR 2 bearing bulky substituents undergo “abnormal” hydrozirconation reactions when treated with the reagent [Cp 2Zr(H)Cl] x ( 1). The products obtained do not contain newly formed CH bonds. Dicyclopentadienylzirconacyclopentadiene systems ( 5) are formed instead. Extended Hückel calculations as well as the isolation of the product Cp 2 ZrCl[C(SiMe 3)CPhH ] ( 3b) in addition to Cp 2ZrCl 2 and Cp 2 Zr[C(SiMe 3)CPhCPhC (SiMe 3)] ( 5b) from Me 3SiCCPh and 1 indicate that β-CH agostic alkenylmetallocene complexes may serve as important intermediates for this variant of hydrozirconation. The molecular structure of 3b was determined by an X-ray diffraction study. Complex 3b crystallizes in space group P2 1/ n with cell constants a 9.641(2), b 18.066(3), c 11.762(1) Å, β = 92.122(7)°, Z = 4. The ZrC(1)C(2) angle is 89.9° and the ZrH(2) distance is 2.29(2) Å.
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