900535-01-5

Basic information

• Product Name: [(C5H4Me)2Zr(O(t)Bu)(η1-methyl vinyl sulfide)][B(C6F5)4]
• CAS NO: 900535-01-5
• Molecular Weight: 1075.77
• Mol File: 900535-01-5.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: [(C5H4Me)2Zr(O(t)Bu)(η1-methyl vinyl sulfide)][B(C6F5)4](CAS DataBase Reference)
• NIST Chemistry Reference: [(C5H4Me)2Zr(O(t)Bu)(η1-methyl vinyl sulfide)][B(C6F5)4](900535-01-5)
• EPA Substance Registry System: [(C5H4Me)2Zr(O(t)Bu)(η1-methyl vinyl sulfide)][B(C6F5)4](900535-01-5)

Safety Data

• Hazardous Substances Data: 900535-01-5(Hazardous Substances Data)

Upstream product

• 1822-74-8 methyl vinyl sulfide 
• 1665-00-5 dichloromethane-d2 
• 512163-89-2 [(C₅H₄Me)2Zr(O(t)Bu)][B(C₆F₅)4] 

Relevant articles and documents

Nonchelated d0 zirconium-alkoxide-alkene complexes

The reaction of Cp′2Zr(OtBu)Me (Cp′ = C5H4Me) and [Ph3C][B(C6F 5)4] yields the base-free complex [Cp′ 2Zr(OtBu)][B(C6F5)4] (6), which exists as Cp′2Zr(OtBu)(CIR)+ halocarbon adducts in CD2Cl2 or C6D 5Cl solution. Addition of alkenes to 6 in CD2Cl 2 solution at low temperature gives equilibrium mixtures of Cp′2- Zr(OtBu)(alkene)+ (12a-l), 6, and free alkene. The NMR data for 12a-l are consistent with unsymmetrical alkene bonding and polarization of the alkene C=C bond with positive charge buildup at Cint and negative charge buildup at Cterm. These features arise due to the lack of d-π* back-bonding. Equilibrium constants for alkene coordination to 6 in CD2Cl2 at -89 °C, K eq = [12][6]-1[alkene]-1, vary in the order: vinylferrocene (4800 M-1) ? ethylene (7.0) ≈ α-olefins > cis-2-butene (2.2) > trans-2-butene (a CD2Cl2 molecule, and rapid rotation of the alkene around the metal-(alkene centroid) axis.