[Ir(2,2′-bipyridine)(η4-1,5-cyclooctadiene)]PF6 | 41444-84-2

• 英文名称: [Ir(2,2′-bipyridine)(η4-1,5-cyclooctadiene)]PF6
• 英文别名: [Ir(2,2′-bipyridine)(η⁴-1,5-cyclooctadiene)]PF₆；[Ir(2,2′-bipyridine)(η⁴-cod)]PF₆；{Ir(2,2'-bipyridine)(cyclo-octa-1,5-diene)}{PF6}
• CAS: 41444-84-2
• 化学式: C₁₈H₂₀IrN₂*F₆P
• 分子量: 601.554
• InChiKey: DROUIBRPKVCZKC-ONEVTFJLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  [Ir(2,2′-bipyridine)(η4-1,5-cyclooctadiene)]PF6 、 {N(PPh3)2}{W(CC6H4Me-4)(CO)2(η5-1,2-C2B9H9Me2)} 以 not given 为溶剂， 生成
  参考文献：
  名称：

  The carbaborane group η⁵-C₂B₉H₉Me₂as a spectator and non-spectator ligand in di- and tri-metal complex chemistry: X-ray crystal structures of [PPh₄][Co₂W(µ₃-CPh)(CO)₈(η⁵-C₂B₉H₉Me₂)].1/2CH₂Cl₂, [NEt₄][FeW(µ-CC₆H₃Me₂-2,6)(CO)₅-(η⁵-C₂B₉H₉Me₂)], and [IrW(µ-CC₆H₄Me-4)(CO)₂(PEt₃)₂(η⁵-C₂B₉H₉Me₂)]

  摘要：

  含有阴离子[W(CR)(CO)2(η5-C2B9H9Me2)]–(R = Ph, C6H4Me-2, C6H4Me-4, or C6H3Me2-2,6)的盐与[Co2(CO)8], [Fe3(CO)12], or [IrL2(η4-C8H12)][PF6](L = PPh3, L2Ph2PCH2CH2PPh2 or bipyridyl)反应，生成异核二元和三元金属化合物，其中碳硼烷配体采用多种键合模式。

  DOI：

  10.1039/c39870001881
• 作为产物：
  描述：

  六氟磷酸钾 、 2,2'-联吡啶 、 bis(1,5-cyclooctadiene)diiridium(I) dichloride 以 二氯甲烷 为溶剂， 反应 2.0h， 以83%的产率得到[Ir(2,2′-bipyridine)(η4-1,5-cyclooctadiene)]PF6
  参考文献：
  名称：

  Identifying and Rationalizing the Conditions for the Isomerization of 1,5-Cyclooctadiene in Iridium Complexes by Experimental and Theoretical Mechanistic Studies

  摘要：

  The independent synthesis of the biscarbene complexes [Ir(cod)(vegi(R))]PF6 (2) (cod =1,5-cyclooctadiene, vegi(R) = bidentate N-heterocyclic carbene) as well as their isomerized complexes [Ir(1-kappa-4,5,6-eta-C8H12)(NCCH3)(vegi(R))]-PF6 (3) is described. We elucidated acetic acid as the catalyst and coordinated acetonitrile as the thermodynamic driving force for this cod-isomerization. By using the stronger trifluoroacetic acid, we isolated complex [Ir(cod)(F3CCO2)(H)(vegi(npr))PF6 (7a) as an intermediate of the isomerization. From HID exchange experiments as well as DFT calculations, we conclude that after formation of the Ir-H complex, an olefin insertion, followed by a concerted metalation-deprotonation step and a coordination of acetonitrile, is the mechanistic pathway. On the basis of our findings, we were able to carry out the cod-isomerization for the first time also for the less-electron-rich complex [Ir(2,2'-bipy)(cod)PF6 (8) (2,2-bipy = 2,2'-bipyridine).

  DOI：

  10.1021/acs.organomet.5b00267

文献信息

• Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 88. Carbaboranetungsteniridium compounds; crystal structure of the complex [WIr(µ-CC₆H₄Me-4)(CO)₂(PEt₃)₂(η⁵-C₂B₉H₉Me₂)]
  作者：John C. Jeffery、Miguel A. Ruiz、Paul Sherwood、F. Gordon A. Stone

  DOI：10.1039/dt9890001845

  日期：——

  The reaction between the compounds [Ir(PPh3)2(cod)][PF6](cod = cycle-octa-15diene) and [N(PPh3)2][W(CR)(CO)2(η5-C2B9H9Me2)](R = C6H4Me-4) in thf (tetrahydrofuran) at room temperature affords the complex [WIr(µ-CR)(CO)2(PPh3)2(η5-C6B2H9Me2)]. The triphenylphosphine groups in the latter can be displaced with PEt3, P(OPh)3, or P(OMe)3 to give the compounds [WIr(µ-CR)(CO)2L(L′)(η5-C2B9H9Me2)][L = L′= PEt3

  化合物的[Ir（PPH之间的反应3）2（COD）] [PF 6 ]（COD =周期-辛15diene）和[N（PPH 3）2 ] [W（CR）（CO）2（η 5 -C 2 B 9 H 9 Me 2）]（R = C 6 H 4 Me-4）在室温下的四氢呋喃溶液中，得到配合物[WIr（µ-CR）（CO）2（PPh 3）2（ η 5 -C 6乙2 ħ 9我2）]。在后者中的三苯基膦基团可与宠物被移位3，P（OPH）3，或P（OME）3，得到化合物[WIR（μ-CR）（CO）2 L（L'）（η 5 -C 2 B 9 H 9 Me 2）] [L = L'= PEt 3，P（OPh）3或P（OMe）3；L ＝ PPh 3，L′＝ P（OMe）3 ]。在溶液中，这些产物中的几种以异构体混合物形式存在。的X -射线衍射研究进行了上[WIR（μ-CR）（CO）的异构体2（PET 3）2（η 5-C 2 B 9
• Schmid, Bruno; Venanzi, Luigi M.; Gerfin, Tobias, Inorganic Chemistry, 1992, vol. 31, # 24, p. 5117 - 5122
  作者：Schmid, Bruno、Venanzi, Luigi M.、Gerfin, Tobias、Gramlich, Volker、Mathey, François

  DOI：——

  日期：——