951213-06-2

Basic information

• Product Name: [(C₅H₅)2Zr(Ph)(C₆D₅Cl)][B(C₆F₅)4]
• CAS NO: 951213-06-2
• Molecular Weight: 1095.08
• Mol File: 951213-06-2.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: [(C₅H₅)2Zr(Ph)(C₆D₅Cl)][B(C₆F₅)4](CAS DataBase Reference)
• NIST Chemistry Reference: [(C₅H₅)2Zr(Ph)(C₆D₅Cl)][B(C₆F₅)4](951213-06-2)
• EPA Substance Registry System: [(C₅H₅)2Zr(Ph)(C₆D₅Cl)][B(C₆F₅)4](951213-06-2)

Safety Data

• Hazardous Substances Data: 951213-06-2(Hazardous Substances Data)

Upstream product

• 51177-89-0 diphenyl dicyclopentadienyl-zirconium 
• 3114-55-4 chlorobenzene-d⁽⁵⁾ 

Relevant articles and documents

Cationic zirconocene and hafnocene aryl complexes

Cationic (C5H4R)2ZrAr+ aryl species (2a-d: R = H; Ar = o-tolyl (a), 2-Me-4-F-C6H3 (b), 3-F-C6H4 (c), Ph (d); 2e: R = Me, Ar = Ph) are generated by the reaction of a 1:1 mixture of (C5H4R) 2ZrAr2 and (C5H4R) 2ZrMe2 with 2 equiv of [CPh3][B(C 6F5)4] via methide abstraction and ligand exchange steps. Complex 2d and the Cp2HfAr+ analogues (2f,g: Ar = o-tolyl (f), Ph (g)) are generated by the reaction Of Cp 2MAr2 with [C6Me6H] [B (C 6F5)4]. NMR studies suggest that these metallocene aryl cations exist as (C5H4R) 2M(Ar)(RCl)+ solvent adducts in chlorocarbon solution. NMR and DFT studies show that the (C5H4R)2Zr(Ar) (RCl)+ species contain β-C-H-Zr agostic interactions involving an ortho-aryl hydrogen. The endo isomers, in which the β-agostic interaction occupies the central coordination site, are ca. 5 kcal/mol more stable than the exo isomers, in which the β-agostic interaction occupies a lateral site. The aryl agostic interactions are weaker for Hf than Zr, and Cp2Hf(Ph)(C 6D5Cl)+ (2g·C6D 5Cl) does not contain an agostic interaction.