Cyclopentadienyldiethylgallium | 55423-95-5

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: Cyclopentadienyldiethylgallium
• CAS: 55423-95-5
• 化学式: C₉H₁₅Ga
• 分子量: 192.941
• InChiKey: TWVDEARHQXAPOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.02
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  三苯基硅烷硫醇 、 Cyclopentadienyldiethylgallium 以 苯 为溶剂， 以81%的产率得到(Et2GaSSiPh3)2
  参考文献：
  名称：

  室温环戊二烯消除反应，用于合成二乙基镓-酰胺，-磷酸盐和-硫醇盐。[Et 2 GaP（t-Bu）2 ] 2和[Et 2 GaS（SiPh 3）] 2的晶体和分子结构

  摘要：

  化合物[Et 2 GaNEt 2 ] 2，[Et 2 GaN（H）（Me）] 2，[Et 2 GaN（H）（t-Bu）] 2，[Et 2 GaP（i-Pr）2 ] 2，[Et 2 GaP（t-Bu）2 ] 2和[Et 2 GaS（SiPh 3）] 2的制备是在室温下通过从Et 2 Ga（C 5 H 5）和Et 2 Ga（C 5 H 5）中消除环戊二烯而高产率制备的。相应的胺，膦或硫醇。三种二乙基镓酰胺和[Et 2GaP（i-Pr）2 ] 2为液体，而另一种磷化物和硫醇盐在室温下为结晶固体。所有化合物均通过元素分析，1 H和31 P NMR光谱以及适当的在苯中的低温分子量研究进行了充分表征，并在溶液中为二聚体。通过X射线结构研究表征了结晶化合物[Et 2 GaP（t-Bu）2 ] 2和[Et 2 GaS（SiPh 3）] 2。即使[Et 2 GaN（H）（t-Bu）] 2和[Et 2 GaS（SiPh

  DOI：

  10.1021/om960284p
• 作为产物：
  描述：

  、 三乙基镓 以 正戊烷 为溶剂， 以92.9%的产率得到Cyclopentadienyldiethylgallium
  参考文献：
  名称：

  Et2Ga（C5H5）和EtGa（C5H5）2的合成，表征，晶体和分子结构以及溶液性质

  摘要：

  The compounds Et(2)Ga(C5H5) and EtGa(C5H5)(2) have been prepared by ligand redistribution reactions in pentane solution between appropriate quantities of GaEt(3) and Ga(C5H5)(3). Both compounds have been fully characterized by elemental analyses, X-ray structural studies, cryoscopic molecular weight studies in benzene solution, mass spectroscopic studies, H-1 NMR studies of solutions, and 1H NMR studies of melts. Both compounds exist as pure single compounds in the solid state, The compound [Et(2)Ga(C5H5)]infinity crystallizes in the centrosymmetric triclinic space group P $($) over bar$$ 1 (No. 2) with a = 7.803(2) Angstrom, b = 15.839(4) Angstrom, c = 16.318(4) Angstrom, alpha = 101.98(2)degrees, beta = 95.23(2)degrees, gamma = 102.72(2)degrees, V = 1904.5(8) Angstrom(3), and Z = 8 (monomeric units). The structure consists of polymeric chains of [Ga-C5H5]infinity, in which each gallium(III) center is linked to two ethyl ligands and is in contact with one carbon atom from each of two bridging C5H5 ligands. The other compound [EtGa(C5H5)(2)]infinity crystallizes in the noncentrosymmetric orthorhombic space group P2(1)2(1)2(1) (NO. 19) With a = 8.213(5) Angstrom, b = 9.131(4) Angstrom c = 14.277(10) Angstrom, V = 1070.7(11), and Z = 4 (monomeric units). The structure was refined to R = 7.01% for those 846 reflections above 6 sigma, This structure is also polymeric with [Ga-C5H5]infinity chains. Each gallium(III) center is also bonded to an ethyl ligand and a terminal eta(1)-C5H5 ligand. When the compounds are dissolved in benzene, toluene, cyclohexane, CHCl3, or THF, ligand redistribution reactions occur to form equilibrium mixtures of species, However, when [Et(2)Ga(C5H5)]infinity is melted, 1H NMR spectral studies suggest the existence of only Et(2)Ga(C5H5), whereas when [EtGa(C5H5)(2)]infinity is melted, a single compound does not exist and a mixture of EtGa(C5H5)(2), Et(2)Ga(C5H5), and Ga(C5H5)(3) is formed instead. Mass spectral studies of Et(2)Ga(C5H5) are consistent with the presence of Et(2)Ga(C5H5) in the gas phase, but when [Et(2)Ga(C5H5)]infinity is heated and vaporized, uncertainty regarding the identities of the species in the gas phase arises due to the occurrence of the ligand redistribution reactions in the melt.

  DOI：

  10.1021/om00009a050