| 163592-34-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 163592-34-5
• 化学式: C₃₆H₃₅I₂IrOP₂
• 分子量: 991.65
• InChiKey: AJXSNSGLYBSGCP-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  Ir(CO)(2-mesityl)(1,2-bis(diphenyphosphino)ethane) 、 碘 以 苯 为溶剂， 以84%的产率得到
  参考文献：
  名称：

  Synthesis and Reactivity of the Iridium(I) Mesityl Complex Ir(CO)(mes)(dppe). Oxidative Addition and Ligand Activation Reactions

  摘要：

  The complex Lr(CO)(mes)dppe (1) (mes = 1,3,5-trimethylphenyl, dppe = 1,2-bis(diphenylphosphino)ethane) has been synthesized from the reaction of IrBr(CO)(dppe) and mesitylmagnesium bromide. Complex 1 crystallizes in the monoclinic space group, P2(1)/n (No. 14), with Z = 4, a = 8.953(3) Angstrom, b = 22.752(6) Angstrom, c = 16.212(6) Angstrom, and beta = 99.00(3)degrees, and displays a slight tetrahedral distortion from square planarity. A benzene solution of 1 undergoes an unusual transformation when heated to 90 degrees C under ethylene to form the five-coordinate dimethylbenzyl complex Lr(eta(2)-C2H4)(CH2C6H3(CH3)2)(CO)(dppe) (2) via o-methyl C-H activation. An X-ray determination of 2 shows that it crystallizes in the orthorhombic space group, Pbca (No. 61), with Z = 8, a = 19.113(8) Angstrom, b = 16.243(9) Angstrom, c = 23.174(7) Angstrom. Complex 1 under CO undergoes aryl migration to form the dicarbonyl adduct Lr(Co)(2)(C(O)C6H2(CH3)(3))(dppe) (6). After a benzene solution of complex 6 is heated, an equilibrium of trans-IrH(CO)(CH2C6H2(CH3)(2)C(O))(dPPe) (7), cis-IrH(CO)(CH2C6H2(CH3)(2)C(O))(dppe) (8), and 6 is formed. Complexes 7 and 8 are formed by o-methyl C-H activation. A crystal structure determination of 8 shows that it crystallizes in the monoclinic space group P2(1)/n (No. 14), with Z = 4, a = 10.701(3) Angstrom, b = 14.554(3) Angstrom, 20.760(6) Angstrom, and beta = 90.19(3)degrees. Solutions of complex 1 undergo stereospecific oxidative additions of HY (Y = SiHPh(2), H) to form IrH(Y)(CO)(mes)(dppe) (9) (Y = SiHPh(2)) and 10 (Y = H), respectively. The complex LrI2(C(O)C6H2(CH3)(3))(dppe), 11, is formed when a benzene solution of 1 is treated with a benzene solution of I-2. Under HCl gas, a CD2Cl2 solution of 1 is readily converted to IrHCl2(CO)(dppe) (12) and free mesitylene.

  DOI：

  10.1021/ja00117a020