817577-63-2

Basic information

• Product Name: [Cp₂ZrMe(C₆D₅Cl)][B(C₆F₅)4]
• CAS NO: 817577-63-2
• Molecular Weight: 1033.01
• Mol File: 817577-63-2.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: [Cp₂ZrMe(C₆D₅Cl)][B(C₆F₅)4](CAS DataBase Reference)
• NIST Chemistry Reference: [Cp₂ZrMe(C₆D₅Cl)][B(C₆F₅)4](817577-63-2)
• EPA Substance Registry System: [Cp₂ZrMe(C₆D₅Cl)][B(C₆F₅)4](817577-63-2)

Safety Data

• Hazardous Substances Data: 817577-63-2(Hazardous Substances Data)

Upstream product

• 12636-72-5 bis(cyclopentadienyl)dimethylzirconium(IV) 
• 3114-55-4 chlorobenzene-d⁽⁵⁾ 

Relevant articles and documents

Comparative reactivity of Zr- and Pd-alkyl complexes with carbon dioxide

Structure/reactivity trends and DFT studies reveal mechanistic differences and parallels for the carboxylation of Zr and Pd alkyls. CO2 reacts with Cp2ZrMe(C6D5Cl)+ >10 4 faster than with Cp2ZrMe2, yielding monoacetate products in both cases. These reactions proceed by insertion mechanisms in which Zr- - -O interactions activate the CO2. In contrast, CO2 reacts readily with [(PO-iPr)PdMe 2]- (PO-iPr- = 2-P iPr2-4-Me-C6H3SO3 -) to yield [(PO-iPr)PdMe(OAc)]- but not with (PO-iPr)PdMe(L) species. Carboxylation of [(PO-iPr) PdMe2]- occurs by direct SE2 attack of CO 2 at the Pd-Metrans-to-P group, and the nucleophilicity of the Pd-Me group controls the reactivity. However, the SE2 process is accelerated by a Li+- OCO interaction when Li+ is present.