HIrCl2(tricyclohexylphosphine)2 | 70876-21-0

• 分子结构分类: 有机化合物 - 有机磷化合物 - 有机膦及其衍生物
• 英文名称: HIrCl2(tricyclohexylphosphine)2
• CAS: 70876-21-0
• 化学式: C₃₆H₆₇Cl₂IrP₂
• 分子量: 825.001
• InChiKey: MMQNXKQBEIHINH-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  14.04
• 重原子数：
  41.0
• 可旋转键数：
  8.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  HIrCl2(tricyclohexylphosphine)2 在 氢气 作用下， 以 氘代甲苯 为溶剂， 生成 trans-IrH(η(2)-H2)Cl2(PCy3)2
  参考文献：
  名称：

  Bakhmutov, Vladimir I.; Vorontsov, Evgenii V.; Vymenits, Alexey B., Inorganic Chemistry, 1995, vol. 34, # 1, p. 214 - 217

  摘要：

  DOI：
• 作为产物：
  描述：

  三环己基膦 、 bis(1,5-cyclooctadiene)diiridium(I) dichloride 在 盐酸 作用下， 以 甲苯 为溶剂， 生成 HIrCl2(tricyclohexylphosphine)2
  参考文献：
  名称：

  Tricyclohexylphosphine complexes of rhodium, iridium and ruthenium

  摘要：

  DOI：

  10.1016/s0020-1693(00)94641-3

文献信息

• Weak interactions observed in ruthenium and iridium complexes containing hydride, amine, and bulky phospyhine ligands
  作者：Wei Xu、Alan J. Lough、Robert H. Morris

  DOI：10.1139/v97-055

  日期：1997.5.1

  New amineruthenium and amineiridium hydride derivatives have been synthesized and characterized with the objective of observing intramolecular [Formula: see text] or [Formula: see text] interactions. These include RuHCl(CO)(L)(PPrⁱ₃)₂ (1a, L = NH₂NH₂; 1b, L = NH₃) and IrCl₂(L)(H)(PCy₃)₂ (2a, L = SC(NH₂)₂; 2b, L = NH₃; 2c, L = NH₂NH₂; 2d, L = NH₂(CH₂)₃NH₂; 2e, L = NH₂OH). Instead, weak [Formula: see text] van der Waals contacts have been detected in the solid state by X-ray analysis and in solution by NMR T₁ measurements and nOe techniques. Both X-ray crystal structure analysis and minimum T₁ measurements indicate that the [Formula: see text] distances in the [Formula: see text] interactions are ca_•2.0–2.2 Å. The weak interactions might influence the course of deuteration of these complexes under D₂ gas. The crystal and molecular structure of IrCl₂(NH₃)(H)(PCy₃)₂2a has been determined by X-ray diffraction at 173 K: monoclinic, space group P2₁/n, a = 14.859(2) Å, b = 18.579(3) Å, c = 18.548(3) Å, β = 97.29(1)°, V = 5079.1(13) ų, Z = 4, full-matrix least-squares refinement on F² for 10 953 independent reflections; R[F² > 4σ(F²)] = 0.0283, wR(F²) = 0.0704. Keywords: ruthenium, iridium, hydride, dihydrogen, complexes, hydrogen bond, NMR, X-ray.

  已合成并表征了新的氨基钌和氨基铱氢化物衍生物，旨在观察分子内的[Formula: see text]或[Formula: see text]相互作用。其中包括RuHCl(CO)(L)(PPrⁱ₃)₂ (1a, L = NH₂NH₂; 1b, L = NH₃)和IrCl₂(L)(H)(PCy₃)₂ (2a, L = SC(NH₂)₂; 2b, L = NH₃; 2c, L = NH₂NH₂; 2d, L = NH₂(CH₂)₃NH₂; 2e, L = NH₂OH)。相反，在固态中通过X射线分析和溶液中通过NMR T₁测量和nOe技术检测到了弱的[Formula: see text]范德华接触。X射线晶体结构分析和最小T₁测量均表明，[Formula: see text]相互作用中的[Formula: see text]距离约为2.0-2.2 Å。这些弱相互作用可能影响这些配合物在D₂气体下的脱氘过程。通过X射线衍射在173 K下确定了IrCl₂(NH₃)(H)(PCy₃)₂2a的晶体和分子结构：单斜晶系，空间群P2₁/n，a = 14.859(2) Å，b = 18.579(3) Å，c = 18.548(3) Å，β = 97.29(1)°，V = 5079.1(13) ų，Z = 4，对于10,953个独立反射进行了全矩阵最小二乘法拟合；R[F² > 4σ(F²)] = 0.0283，wR(F²) = 0.0704。关键词：钌、铱、氢化物、二氢、配合物、氢键、NMR、X射线。
• Steric Effects Dictate the Formation of Terminal Arylborylene Complexes of Ruthenium from Dihydroboranes
  作者：Carsten Lenczyk、Dipak Kumar Roy、Jörn Nitsch、Krzysztof Radacki、Florian Rauch、Rian D. Dewhurst、F. Matthias Bickelhaupt、Todd B. Marder、Holger Braunschweig

  DOI：10.1002/chem.201902890

  日期：2019.10.22

  their reactions with [Ru(PCy3 )2 HCl(H2 )] (Cy: cyclohexyl) were studied, resulting in bis(σ)-borane or terminal borylene complexes of ruthenium. These variations allowed for the investigation of the factors involved in the activation of dihydroboranes in the synthesis of terminal borylene complexes. The complexes were studied by multinuclear NMR spectroscopy, mass spectrometry, X-ray diffraction analysis

  系统地改变了单芳基硼氢化物（Li [ArBH3]）和二氢硼烷中芳基取代基的空间和电子性质，并研究了它们与[Ru（PCy3）2 HCl（H2）]（Cy：环己基）的反应，从而生成双（σ ）-钌的硼烷或末端硼烷络合物。这些变化允许研究在末端亚硼烷基配合物的合成中涉及二氢硼烷的活化的因素。通过多核NMR光谱，质谱，X射线衍射分析和密度泛函理论（DFT）计算研究了配合物。实验和计算结果表明芳基的邻位取代对于形成末端亚硼烷基配合物是必需的。
• On the nature of the transition metal–main group metal bond: synthesis and theoretical calculations on iridium gallyl complexes
  作者：Clara J. Durango-García、J. Oscar C. Jiménez-Halla、Marcela López-Cardoso、Virginia Montiel-Palma、Miguel A. Muñoz-Hernández、Gabriel Merino

  DOI：10.1039/c0dt01071e

  日期：——

  The iridum–gallyl complex MeIr(PCy3)2(GaMe2)(Cl˙GaMe3) exhibits a short Ir–Ga bond length of 2.381(1)–2.389(2) Å. Theoretical calculations (ZORA BP86/TZ2P) support the presence of a Ir–Ga single bond but highlight a π orbital contribution.

  铱–没食子酸酯 复杂的 梅尔（PCY 3）2（游戏2）（Cl˙GaMe 3）表现出短的Ir-Ga键长2.381（1）–2.389（2）Å。理论计算（佐拉 BP86 / TZ2P）支持Ir-Ga单键的存在，但突出了π轨道的贡献。
• Mura, Pasquale; Segre, Annalaura; Sostero, Silvana, Inorganic Chemistry, 1989, vol. 28, # 14, p. 2853 - 2858
  作者：Mura, Pasquale、Segre, Annalaura、Sostero, Silvana

  DOI：——

  日期：——
• NMR spectra and the products of interaction of iridium monohydrides IrHCl2L2 (LP(CH(CH3)2)3 and P(c-C6H11)3) with molecular hydrogen
  作者：D.G. Gusev、V.I. Bakhmutov、V.V. Grushin、M.E. Vol'pin

  DOI：10.1016/s0020-1693(00)91919-4

  日期：1990.11

  Rapid and reversible eta-2-coordination of molecular hydrogen to the monohydrides IrHCl2L2, with L = PPr(i)3 (I) and P(c-C6H11)3 (II), has been established by H-1 and H-2 NMR. The complexes formed eliminate HCl to afford the dihydrides IrH2ClL2. The spectral data are reported and discussed in connection with the structure of the proposed intermediates.