| 192573-85-6

• CAS: 192573-85-6
• 化学式: C₄₂H₅₄N₄O₂Rh₂
• 分子量: 852.727
• InChiKey: AGWPLCXKAYSNCT-GBBOUEDWSA-N

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：

  di-μ-chloro-bis(1,5-cyclooctadiene)dirhodium 、 3-(4-butoxyphenyl)pyrazole 在 KOH 作用下， 以 甲醇 为溶剂， 以81%的产率得到
  参考文献：
  名称：

  3- [4-苯氧基苯基]吡唑的铑化学晶体结构中的3- [4-苯氧基苯基]吡唑（Hpz pp）和3- [4-丁氧基苯基]吡唑（Hpz bp）， 含有3- [4-苯氧基苯基]（pp）和3- [4-丁氧基苯基]（bp）取代基的新型吡唑Hpzpp和Hpz bp，已经合成和表征，并且还报道了3- [4-苯氧苯基]吡唑（Hpz pp）的晶体结构。

  摘要：

  The novel pyrazoles containing 3-[4-phenoxyphenyl] (pp) and 3-[4-butoxyphenyl] (bp) substituents, Hpz(pp) and Hpz(bp), have been synthetized and characterized, and the crystalline structure of 3-[4-phenoxiphenyl]pyrazole (Hpa(pp)) is also reported.Rh(I) compounds [Rh(Cl)(Hpz(R))(LL)] and [Rh(mu-pz(R))(LL)](2) (LL = NBD, COD, 2CO; R = pp, bp) have been prepared in order to explore the influence of the alkoxy- or aryloxyphenyl substituents on the pyrazol ring of some features such as the presence of dynamic processes or the preference of determined isomers in the complexes.The molecular structures of complexes [Rh(Cl)(Hpz(R))(LL)] and [Rh(mu-pz(R))(LL)](2) (LL = NBD, COD, 2CO; R = pp, bp) have been studied by IR and H-1 and C-13 NMR spectroscopies.H-1 NMR spectra of compounds [Rh(Cl)(Hpz(R))(LL)] (LL = NBD, COD, 2CO; R = pp, bp) indicate that the presence of a metallotropic equilibrium only depends on the steric characteristics of the ancillary ligands.On the other hand, complexes [Rh(mu-pz(R))(CO)(2)](2) (R = pp, bp) are formed as a mixture of the head-to-head (H-H) and head-to-tail (H-T) configurational isomers. By contrast, [Rh(mu-pz(R))(LL)](2) (LL = NBD, COD; R = pp, bp) have been obtained as only one isomer in both the solid state and the solution. The crystalline structures of complexes [Rh(mu-pz(pp))(COD)](2) . 1/2CH(2)Cl(2) and [Rh(mu-pz(bp))(COD)](2) have been solved, showing the presence of the H-T configurational isomer in both cases.The H-1 NMR spectra of [Rh(mu-pz(R))(LL)](2) (LL = NBD, COD, 2CO; R = pp, bp) show that the ortho protons of the C6H4 group of the substituents on the pyrazol ring are considerably deshielded. Furthermore, the X-ray structures of [Rh(mu-pz(pp))(COD)](2) . 1/2CH(2)Cl(2) and [Rh(mu-pz(bp))(COD)](2) complexes show an Rh-H(ortho) distance of ca. 2.7 Angstrom, characteristic of a weak preagostic interaction.

  DOI：

  10.1016/s0022-328x(96)06890-8