Crystal structure of bis(η5-cyclopentadienyl)(1,4-di-tert-butylbuta-1-en-3-yn-1-yl)zirconium(IV) μ2-hydroxido-bis[tris(pentafluorophenyl)borate]

Abstract

Alkyl zirconocene cations have been of considerable interest as reactive species in many polymerization processes. In the crystal structure of the title compound, [Zr(C12H19)(C5H5)2](C36HB2F30O), the [Zr(C5H5)2((t-Bu)C=C(H)—C2(t-Bu))]+ cation displays a buta-1-en-3-yne ligand side-on coordinated to a typical bent zirconocene [centroid(cp)—Zr—centroid(cp) = 131.4 (3)°, Zr—C(buta-1-en-3-yne) = 2.255 (3), 2.597 (3) and 2.452 (2) Å]. In the [HO(B(C6F5)3)2]− anion, intramolecular O—H...F hydrogen bonds are observed. One tert-butyl group in the complex cation is disordered over two sets of sites with occupancies 0.701(4):0.299(4).

Keywords

• crystal structure
• zirconocene
• buta-1-en-3-yne
• borate anion
• intramolecular O—H...F hydrogen bonds