833485-92-0

Basic information

• Product Name: [(1,4,8,11-tetraazabicyclo[6.6.2]hexadecane(-2H))Zr(CH₂Ph)(O-2,6-C₆H₃-(t-Bu)2)]
• CAS NO: 833485-92-0
• Molecular Weight: 612.026
• Mol File: 833485-92-0.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: [(1,4,8,11-tetraazabicyclo[6.6.2]hexadecane(-2H))Zr(CH₂Ph)(O-2,6-C₆H₃-(t-Bu)2)](CAS DataBase Reference)
• NIST Chemistry Reference: [(1,4,8,11-tetraazabicyclo[6.6.2]hexadecane(-2H))Zr(CH₂Ph)(O-2,6-C₆H₃-(t-Bu)2)](833485-92-0)
• EPA Substance Registry System: [(1,4,8,11-tetraazabicyclo[6.6.2]hexadecane(-2H))Zr(CH₂Ph)(O-2,6-C₆H₃-(t-Bu)2)](833485-92-0)

Safety Data

• Hazardous Substances Data: 833485-92-0(Hazardous Substances Data)

Upstream product

• 833485-91-9 [(1,4,8,11-tetraazabicyclo[6.6.2]hexadecane(-2H))Zr(CH₂Ph)2] 
• 128-39-2 2,6-di-tert-butylphenol 
• 24356-01-2 tetrabenzylzirconium(IV) 
• 130701-19-8 1,4,8,11-tetraazabicyclo[6.6.2]hexadecane 

Relevant articles and documents

Zirconium complexes of a cross-bridged cyclam

The acid-base reaction of tetrabenzylzirconium with 1,4,8,11-tetraazabicyclo[6.6.2]-hexadecane (H2(CBC), 1) produces (CBC)Zr(CH2Ph)2, 2. Similarly, reaction of 2 with phenols yields (CBC)Zr(CH2Ph)(O-2, 6-C6H3Bu 2t), 3, and (CBC)Zr(O-2,6-C6H 3Me2)2, 5. Prolonged heating of 3 leads to the metalated product (CBC)Zr[k2(C,O)-OC6H 3(6-But)(2-CMe2CH2)], 4. Reaction of ZrCl2[N(SiMe3)3]2 with H 2(CBC) leads to (CBC)ZrCl2, 6, which subsequently affords (CBC)Zr(X)(Y) by salt metathesis (7, X = Cl, Y = N(SiMe3) 2; 8, X = Y = CH3; 9, X = Y = CH2Si(CH 3)3). Compounds 3 and 7 show restricted rotation about the Zr-O and Zr-N bonds, respectively, on the NMR time scale. For 3, the energy of activation for this process was determined to be 69 ±1 kJ/mol. Neither 6 nor 8 shows ethylene polymerization activity when treated with 500 equiv of MAO. Reaction of 6 with 2 equiv of n-BuLi in the presence of excess diphenylacetylene leads to the zirconacyclopentadiene 10, (CBC)Zr(C 4Ph4). The structures of 5, 9, and 10 have been determined by X-ray crystallography, and all three display distorted octahedral geometry.