Abstract

[1291-48-8] C11H13ClZr (MW 271.90) InChI = 1S/2C5H5.CH3.ClH.Zr/c2*1-2-4-5-3-1;;;/h2*1-5H;1H3;1H;/q;;;;+1/p-1 InChIKey = KYZYACQSIRDNPY-UHFFFAOYSA-M (used to generate zirconocene complexes with stable and unstable organic molecules;2 catalyzes the carboalumination of R3Al to terminal alkynes3) Physical Data: pale yellow crystals. Solubility: sol aromatic solvents. Analysis of Reagent Purity: 1H NMR (benzene-d6) δ 5.73 (s, C5H5), 0.32 (s, CH3) in a ratio of 10∶3. Preparative Methods: can be prepared by the reaction of Cp2ZrMe2 with Dichlorobis(cyclopentadienyl)zirconium. A 0.5 M solution of each reagent in toluene is heated to 130 °C for 35 h. Cp2ZrMeCl is isolated in >90% yield by recrystallization from toluene/hexanes.4 Alternatively, it can be prepared in pure form by the treatment of (Cp2ZrCl)2O with Trimethylaluminum.5 Although Cp2ZrMeCl is available in a reasonable quantity as mentioned, it is often convenient to generate an analog of Cp2ZrMeCl in the reaction media and use it in situ. Thus treatment of Cp2ZrCl2 with t-Butyllithium generates Cp2Zr(i-Bu)Cl through β-hydride elimination and insertion. Cp2Zr(i-Bu)Cl shows a comparable reactivity to Cp2ZrMeCl.6 Handling, Storage, and Precautions: the dry solid is highly sensitive to moisture, forming (Cp2ZrCl)2O, and should be kept tightly sealed to preclude moisture. Use of this reagent immediately following preparation is recommended.

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