[(η5-C5H5)2Zr(4-F-o-tolyl)][B(C6F5)4] | 951212-96-7

• 英文名称: [(η5-C5H5)2Zr(4-F-o-tolyl)][B(C6F5)4]
• CAS: 951212-96-7
• 化学式: C₁₇H₁₆FZr*C₂₄BF₂₀
• 分子量: 1009.58
• InChiKey: MMPLPKIYESFOLR-UHFFFAOYSA-N

反应信息

• 作为反应物：
  描述：

  2-丁炔 、 [(η5-C5H5)2Zr(4-F-o-tolyl)][B(C6F5)4] 以 二氯甲烷-D2 为溶剂， 生成 、 [(η5-C5H5)2Zr(CMe=CMe(4-F-o-tolyl))](1+)
  参考文献：
  名称：

  Mechanism of Alkyne Insertion of a Cationic Zirconocene Aryl Complex

  摘要：

  The reaction of Cp2Zr(4-F-o -tolyl)(CD2Cl2)(+) (A) with 2-butyne at -85 degrees C in CD2Cl2 proceeds by reversible formation of the alkyne complex Cp2Zr(4-F-o -tolyl)(2-butyne)(+)(C), followed by rate limiting insertion to produce Cp2Zr{CMe=CMe(4-F-o -tolyl)}(+)(D). Analysis of this system by pre-equilibrium kinetics (-85 degrees C gives K (eq) = 1.4(1) M-1 for 2-butyne coordination to A and k (insert =) 6.3(8) x 10(-4) s(-1) and Delta(G not equal)insert = 13.5(4) kcal/mol for the insertion step. Stabilization of C by an agostic interaction and steric crowding in the transition state contribute to the high insertion barrier.

  DOI：

  10.1021/ja0760067