(η5-indenyl)Ir(η2-cyclooctene)CO

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚和异茚
• 英文名称: (η5-indenyl)Ir(η2-cyclooctene)CO
• 英文别名: Ir(CO)(η(2)-C8H14)(η(5)-C9H7)；It(CO)(η(2)-C8H14)(η(5)-C9H7)
• 化学式: C₁₈H₂₁IrO
• 分子量: 445.584
• InChiKey: HOBKDKPWJYLPNK-IUJXYRIYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.04
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  (η5-indenyl)Ir(η2-cyclooctene)CO 在 一氧化碳 作用下， 以 环己烷 为溶剂， 以98%的产率得到(η5-indenyl)dicarbonyliridium
  参考文献：
  名称：

  Szajek, Lawrence P.; Shapley, John R., Organometallics, 1994, vol. 13, # 4, p. 1395 - 1403

  摘要：

  DOI：
• 作为产物：
  描述：

  potassium indenyl 、 {(η2-cyclooctene)2Ir(CO)Cl}2 、 cyclopentadienylthallium(I) 以 四氢呋喃 、 乙醚 为溶剂， 以74%的产率得到(η5-indenyl)Ir(η2-cyclooctene)CO
  参考文献：
  名称：

  The "indenyl effect" on ethylene rotation in iridium(I) complexes

  摘要：

  The new iridium(I) ethylene complexes (eta-5-C5H5)Ir(eta-2-C2H4)CO (1b) and (eta-5-C9H7)Ir(eta-2-C2H4)CO (2b) have been prepared. For these complexes, as well as for (eta-5-C5H5)Ir(eta-2-C2H4)2 (1a) and (eta-5-C9H7)Ir(eta-2-C2H4) (2a), the barrier to ethylene rotation about the iridiumethylene bond axis has been determined by line-shape fitting of variable-temperature H-1 NMR spectra. The free energies of activation were found to be 5-6 kcal/mol less for the idenyl complexes than for the corresponding cyclopentadienyl complexes (ca. 14 and 20 kcal/mol, respectively).

  DOI：

  10.1021/om00047a074

文献信息

• Synthesis and Properties of IrRe₂(μ-H)₂(CO)₉(η⁵-C₉H₇)
  作者：Matthew C. Comstock、Teresa Prussak-Wieckowska、Scott R. Wilson、John R. Shapley

  DOI：10.1021/ic960990i

  日期：1997.9.1

  The strongly different Ir-Re distances suggest that one hydride ligand bridges one Ir-Re edge and the other hydride bridges the Re-Re edge. Low-temperature (1)H and (13)C NMR spectra are consistent with this structure; at higher temperatures a dynamic process involving migration of one hydride ligand between the two Ir-Re edges is observed. Cluster 1 is readily deprotonated with KOH/EtOH, and the resulting

  将Re（2）（＆mgr; -H）（2）（CO）（8）缓慢添加到Ir（CO）（eta（2）-C（8）H（14））（eta（5 ）-C（9）H（7））在己烷中的回流条件下提供IrRe（2）（＆mgr; -H）（2）（CO）（9）（eta（5）-C（9）H（7）） （1）产率为80％。1的分子结构显示了一个IrRe（2）三角形，其中包含一个Ir（CO）（eta（5）-C（9）H（7））和两个Re（CO）（4）片段。Ir-Re距离差异很大，表明一个氢化物配体桥接一个Ir-Re边缘，另一个氢化物桥接Re-Re边缘。低温（1）H和（13）C NMR光谱与该结构一致。在较高的温度下，观察到一个动态过程，该过程涉及一个氢化物配体在两个Ir-Re边缘之间的迁移。簇1易于用KOH / EtOH脱质子化，并且得到的阴离子已分离为PPN盐[PPN] [IrRe（2）（＆mgr--H）（CO）（9）（eta（5）-C（
• Synthesis and Reactivity of Ir(CO)<b>(</b>η²-C₂R₂)(η⁵-C₉H₇) (R = Ph, Tol). Alkyne Coupling and Arene C−H Bond Activation Forming a Substituted Butadiene Ligand
  作者：Matthew C. Comstock、John R. Shapley

  DOI：10.1021/om970579i

  日期：1997.10.1

  The reaction of Ir(CO)(eta(2)-C8H14)(eta(5)-C9H7) with excess C2R2 (R = Ph, Toll in benzene at reflux leads to a mixture containing Ir(CO)(eta(2)-C2R2)(eta(5)-C9H7) (1a, R = Ph; 1b, R = Tall, Ir-2(CO)(2)(mu-C2R2)(eta(5)-C9H7)(2) (2a, R = Ph; 2b; R = Tol), and Ir(eta(4)-HC4R4R')(eta(5)-C9H7) (3a, R = Ph, R' = Ph; 3b, R = Tol, R' = Ph). Conducting the reaction in benzene-d(6), toluene, or m-xylene leads to 1 and 2 and Ir(eta(4)-DC4R4R')(eta(5)-C9H7) (3c, R = Tol, R' = C6D5) or Ir(eta(4)-HC4R4R')(eta(5)-C9H7) (3d, R = Ph, R' = C6H4Me; 3e, R = Ph, R' = C6H3Me2; 3f, R = Tol, R' = C6H4Me). The structures of compounds 2a and 3b have been determined by X-ray diffraction. Compound 2a contains a dimetallacyclobutene framework with the CO Ligands adopting a trans orientation with. respect to the Ir2C2 mean plane. The indenyl Ligands take positions opposite the carbonyls at each Ir center. Compound 3b contains a 1-phenyl-1,2,3,4-tetratolyl-1,3-butadiene ligand formed through both alkyne coupling and CH bond activation of the solvent benzene, The direct reactions of 1 with excess Ir(CO)(eta(2)-C8H14)(eta(5)-C9H7) or C2R2 lead to higher yields of 2 or 3, respectively.
• Site-selective oxidative-addition reactions in a heterometallic octanuclear carbido cluster compound. A reactivity parallel with mononuclear indenyliridium complexes
  作者：Linqing Ma、Lawrence P. Szajek、John R. Shapley

  DOI：10.1021/om00052a009

  日期：1991.6

  The reactions of triphenylsilane and allyl bromide with [PPN]2[Re7C(CO)21Ir(C8H14)(CO)] in refluxing THF afforded products in which the substrates were added selectively to the iridium center. The products [PPN]2[Re7C(CO)21Ir(H)(CO)(SiPh3)] (1) (77 %) and [PPN][Re7C(CO)21Ir(eta-3-C3H5(CO)] (2) (40 %) were characterized by analytical and spectroscopic data. The analogous reactions in refluxing cyclohexane with the indenyl complex (eta-5-C9H7)Ir(C8H14)(CO) yielded (eta-5-C9H7)Ir(H)(CO)(SiPh3) (3) (78 %) and [(eta-5-C9H7)Ir(eta-3-C3H5)(CO)]Br (4) (86 %), respectively, which were similarly characterized. No reactions with the cyclopentadienyl complex (eta-5-C5H5)Ir(C8H14)(CO) were observed under similar or more severe conditions.
• Koefod, Robert S.; Hudgens, Mark F.; Shapley, John R., Journal of the American Chemical Society, <hi>1991</hi>, vol. 113, p. 8957 - 8958
  作者：Koefod, Robert S.、Hudgens, Mark F.、Shapley, John R.

  DOI：——

  日期：——