644973-28-4

Basic information

• Product Name: meso-Me₂Si(3-(t)Bu-C₅H₃)2Zr(PhN(CH₂)3NPh)
• CAS NO: 644973-28-4
• Molecular Weight: 614.073
• Mol File: 644973-28-4.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: meso-Me₂Si(3-(t)Bu-C₅H₃)2Zr(PhN(CH₂)3NPh)(CAS DataBase Reference)
• NIST Chemistry Reference: meso-Me₂Si(3-(t)Bu-C₅H₃)2Zr(PhN(CH₂)3NPh)(644973-28-4)
• EPA Substance Registry System: meso-Me₂Si(3-(t)Bu-C₅H₃)2Zr(PhN(CH₂)3NPh)(644973-28-4)

Safety Data

• Hazardous Substances Data: 644973-28-4(Hazardous Substances Data)

Upstream product

• 299410-33-6 Zr(PhN(CH₂)3NPh)Cl₂(THF)2 

Relevant articles and documents

Chelate-Controlled Synthesis of rac- and meso-Me2Si(3- tBu-C5H3)2ZrCl2

The reaction of the chelated bis-amide complex Zr{PhN(CH2) 3NPh}Cl2(THF)2 (2) with Li2[Me 2Si(3-tBu-C5H3)2] yields meso-Me2Si(3-tBu-C5H3) 2Zr{PhN(CH2)3NPh} (meso-3) in >98% yield. In contrast, the reaction of Zr{Me3SiN(CH2) 3NSiMe3}Cl2(THF)2 (4) or the related mono-THF adduct Zr{Me3SiN(CH2) 3NSiMe3}Cl2(THF) (5) with Li 2[Me2Si(3-tBu-C5H3) 2] yields rac-Me2Si(3-tBu-C5H 3)2Zr{Me3SiN(CH2) 3NSiMe3} (rac-6) in quantitative NMR yield and 89% isolated yield. X-ray crystallographic analyses show that the Zr{RN(CH 2)3NR} chelate ring in rac-6 has a pronounced twist conformation, while that in meso-3 has a flatter, envelope conformation. It is proposed that the conformations of the Zr{RN(CH2)3NR} chelate rings in the stereodetermining transition states for addition of the second Cp- ring in these reactions are similar to those in the metallocene products and control the diastereoselectivity. meso-3 and rac-6 are converted to meso-Me2Si(3-tBu-C5H 3)2ZrCl2 (meso-1) and rac-1, respectively, by reaction with HCl in Et2O.