667430-41-3

Basic information

• Product Name: [ZrCl₃(2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethylcyclopentadienyl)]
• Synonyms: [ZrCl₃(2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethylcyclopentadienyl)]
• CAS NO: 667430-41-3
• Molecular Weight: 631.159
• Mol File: 667430-41-3.mol

Chemical Properties

• CAS DataBase Reference: [ZrCl₃(2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethylcyclopentadienyl)](CAS DataBase Reference)
• NIST Chemistry Reference: [ZrCl₃(2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethylcyclopentadienyl)](667430-41-3)
• EPA Substance Registry System: [ZrCl₃(2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethylcyclopentadienyl)](667430-41-3)

Safety Data

• Hazardous Substances Data: 667430-41-3(Hazardous Substances Data)

Upstream product

• 667430-40-2 [Li(bpzcp)(THF)] 
• 10026-11-6 zirconium(IV) chloride 

Relevant articles and documents

Expanding heteroscorpionates. Facile synthesis of new hybrid scorpionate/cyclopentadienyl ligands and their lithium and group 4 metal compounds: A combined experimental and density functional theory study

The preparation of new hybrid scorpionate/cyclopentadienyl ligands in the form of the lithium derivatives [Li(bpzcp)(THF)] (1) [bpzcp = 2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethylcyclopentadienyl] and [Li(bpztcp)(THF)] (2) [bpztcp = 2,2-bis(3,5-dimethylpyrazol-1-yl)-1-tert- butylehylcyclopentadienyl] or as a mixture of the two scorpionate/ cyclopentadiene regioisomers (bpzpcpH) 1-[2,2-bis(3,5-dimethylpyrazol-1-yl)-1- phenylethyl]-1,3-cyclopentadiene(3a) and 2-[2,2-bis(3,5-dimethylpyrazol-1-yl)-1- phenylethyl]-1,3-cyclopentadiene (3b) has been carried out by reaction of bis(3,5-dimethylpyrazol-1-yl)methane (bdmpzm) with BunLi and 6,6-diphenylfulvene, 6-tert-butylfulvene, or 6-phenylfulvene, respectively. However, when this insertion reaction was carried out with 6,6-dimethylfulvene, the compound [Li(isopr-cp)(bdmpzm)(THF)] (4) [isoprcp = isopropenylcyclopentadienyl] was obtained. Compounds 1 and 2 reacted with [TiCl4(THF)2] or [MCl4] (M = Zr, Hf) to give the complexes [MCl3(bpzcp)] (M = Ti, 5; Zr, 6; Hf, 7) and [MCl 3(bpztcp)] (M = Ti, 8; Zr, 9; Hf, 10). Similar reactions do not take place with the mixture of the two isomers 3a and 3b. However, when a THF solution of 3a-3b and [MCl4] (M = Zr, Hf) was heated under reflux, the complexes [MCl3(bpzpcp)] (M = Zr, 11; Hf, 12) [bpzpcp = 2,2-bis(3,5-dimethylpyrazol-1-yl)-1-phenylethylcyclopentadienyl] were obtained. In addition, alkyl complexes [ZrClMe2(bpztcp)] (13) and [ZrMe 3(bpztcp)] (14) were also prepared. The structures of these complexes have been determined by spectroscopic and DFT methods, and in addition, the X-ray crystal structures of 1, 2, 3b, and 6 were also established.