329246-90-4Relevant academic research and scientific papers
C - D0 (D0 = π-donor, F) cleavage in H2C = CH(D0) by (Cp2ZrHCl)n: Mechanism, agostic fluorines, and a carbene of Zr(IV)
Watson,Yandulov,Caulton
, p. 603 - 611 (2001)
Consistent with the C - O cleavage behavior of vinyl ethers, vinyl fluoride reacts with Cp2ZrHCl to give Cp2ZrFCl and C2H4 as primary products. DFT (B3PW91) calculations show this reaction to be highly exoenergetic ( - 55 kcal/mol), and reveal a σ-bond metathesis mechanism to be unfavorable compared to a Zr - H addition across the C = C bond, with regiochemistry placing F on Cβ of the resulting fluoroethyl ligand. β-F elimination (onto Zr) then completes the reaction. There is no η2-olefin intermediate on the reaction path. DFT calculations seeking the energy and structure of the two carbenes Cp2ZrHCl[CF(CH3)] and Cp2ZrFCl-[CH(CH3)] are also described.
