1048008-88-3

Basic information

• Product Name: [Cp₂Zr(η³-CH₂C(CH₂CHMe₂)CH₂)][B(C₆F₅)₄]
• CAS NO: 1048008-88-3
• Molecular Weight: 997.637
• Mol File: 1048008-88-3.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: [Cp₂Zr(η³-CH₂C(CH₂CHMe₂)CH₂)][B(C₆F₅)₄](CAS DataBase Reference)
• NIST Chemistry Reference: [Cp₂Zr(η³-CH₂C(CH₂CHMe₂)CH₂)][B(C₆F₅)₄](1048008-88-3)
• EPA Substance Registry System: [Cp₂Zr(η³-CH₂C(CH₂CHMe₂)CH₂)][B(C₆F₅)₄](1048008-88-3)

Safety Data

• Hazardous Substances Data: 1048008-88-3(Hazardous Substances Data)

Upstream product

• 12636-72-5 bis(cyclopentadienyl)dimethylzirconium(IV) 
• 2213-32-3 2,4-dimethyl-1-pentene 
• 3114-55-4 chlorobenzene-d⁽⁵⁾ 

Relevant articles and documents

Observation of zirconium allyl species formed during zirconocene-catalyzed propene polymerization and mechanistic insights

Oligomeric Cp2Zr+-allyl species were detected in reaction mixtures of either [Cp2ZrMe][MeB(C6F5)3] or [Cp2ZrMe][B(C6F5)4] with propylene by a combination of 1H NMR spectroscopy and electrospray ionization (tandem) mass spectrometry techniques. Conjointly, the data imply that formation of Cp2Zr+-allyl species occurs via (re)coordination of alkene (propylene and vinylidene end groups of unsaturated polymer chains, respectively) to Cp2Zr+R (R = CH3, H, polymeryl), followed by intramolecular proton transfer from Cγ to R and release of RH. Analysis of the olefinic region of the 1H NMR spectra of the reaction mixture obtained from [Cp2ZrMe][MeB(C6F5)3] and propylene reveals the presence of a triplet resonance at δ ～ 5.2, which was attributed to the unprecedented 3-propenyl end group. A plausible mechanism for the origin of the 3-propenyl end groups is discussed. Additionally, a mechanism for incorporation of stereodefects into stereoregular polymers is also discussed. The cationic Cp2Zr+-allyl intermediates formed during polymerization may contribute to catalyst deactivation.