Fe(C≡CC≡CPh)(dppe)Cp* | 1397970-61-4

• 英文名称: Fe(C≡CC≡CPh)(dppe)Cp*
• 英文别名: (η⁵-C₅Me₅)(1,2-bis(diphenylphosphino)ethane)FeC≡CC≡CPh；Cp*(dppe)FeC≡CC≡CPh；Fe(II)(phenylbutadiyne(-H))(dppe)Cp*
• CAS: 1397970-61-4
• 化学式: C₄₆H₄₄FeP₂
• 分子量: 714.65
• InChiKey: OHMZLHIOBANKQB-UHFFFAOYSA-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：

  Fe(C≡CC≡CPh)(dppe)Cp* 、 7,7,8,8-四氰基对苯二醌二甲烷 以 四氢呋喃 为溶剂， 反应 5.0h， 以71%的产率得到Fe{C≡CC[CPh=C(CN)₂]=C₆H₄=C(CN)₂}(dppe)Cp*
  参考文献：
  名称：

  7,7,8,8-四甲基氨基喹二甲烷与聚炔基钌和铁配合物的反应

  摘要：

  四氰基的（TCNQ）与钌的反应（C≡CC≡CH）（DPPE）的Cp *（5在外部（选自Ru）C≡C三键）给出η 1 - （丁二烯基）乙炔基茹{C≡CC[ CH = C（CN）2 ] = C 6 H ^ 4 = C（CN）2 }（DPPE）CP（8），其与二炔基-Ru组成的第二等效复，得到{茹（DPPE）的Cp *} {发生反应C≡CC[= C 6 H ^ 4 = C（CN）2 ] CH = CHC [= C（CN）2 ]C≡C} {茹（DPPE）的Cp *}（9）。Ph取代的配合物M {C≡CC≡CPh}（dppe）Cp *（M = Fe 6-Fe，Ru 6-Ru）和Ru {（C≡C）3 Ph}（PPh 3）2 CP（7）配有TCNQ反应，得到η 1 - （丁二烯基）ethynylsμ{C≡CC[CPh═C（CN）2 ] = C 6 H ^ 4 = C（CN）2 }（DPPE）CP（10 -Fe，10钌）和Ru

  DOI：

  10.1021/om3006728
• 作为产物：
  描述：

  (1,2,3,4,5-pentamethylcyclopentadienyl)(1,2-bis(diphenylphosphino)ethane)iron(II)Cl 、 1,3-丁二炔-1-基苯 在 四苯硼钠 作用下， 以 四氢呋喃 、 三乙胺 为溶剂， 以85%的产率得到Fe(C≡CC≡CPh)(dppe)Cp*
  参考文献：
  名称：

  Iron and Ruthenium σ-Polyynyls of the General Formula [{M(dppe)Cp*}–(C≡C)_n–R]^0/+ (M = Fe, Ru): An Experimental and Theoretical Investigation

  摘要：

  Two series of metal-polyynyl complexes of iron and ruthenium of general formula [{M(dppe)Cp*}-(C C)(n)-R](0/+) (M = Fe, Ru; R = H, Ph, SiMe3, Au(PPh3); n = 1-3), have been synthesized, characterized, and theoretically analyzed. The results provide a comprehensive description of the effect of the length of the conjugated carbon chain and the role of the nature of the metal atom and the terminal substituent on their neutral and oxidized states. For the latter, the spin density found on the carbon chain is a source of instability; e.g., for R = Au(PPh3), the oxidized compounds are much more accessible electrochemically than the rest of the series but are susceptible to radical attack. Of particular interest is the use of joint experimental and theoretical EPR studies, which allow elucidation of the differences of behavior within the two series. It reveals that the atomic spin density on the metal is not a sufficient criterion to evaluate EPR anisotropy but that the specific nodal properties of the frontier spin-orbitals highly influence the EPR components. The localization of the spin density on specific carbon atoms of the conjugated chain (even numbered) opens up the possibility of building extended systems by targeted radical reactions.

  DOI：

  10.1021/om300584u

文献信息

• Oxidative Activation of Aryldiynyl–Iron Complexes: Regioselective Dimerization
  作者：Alexandre Burgun、Frédéric Gendron、Thierry Roisnel、Sourisak Sinbandhit、Karine Costuas、Jean-François Halet、Michael I. Bruce、Claude Lapinte

  DOI：10.1021/om400014g

  日期：2013.3.25

  purification as thermally stable deep purple powders in 61 and 57% yields, respectively. The full characterization of the new products, including X-ray analysis of 2a(PF6)2, electrochemical data, spectroscopic properties, and electronic structures investigated at the DFT level of theory are reported. NMR investigations have shown that the iron building blocks rotate slowly around the cyclobutene ring, allowing

  铁络合物丁二Cp的化学氧化*（DPPE）FeC≡CC≡CAr（AR = PH，1A ;氩= C 6 H ^ 4 -Me-4，1B ;的Cp * =η 5 -C 5我5，DPPE =如ESR实验所示，在THF中于-78°C用1当量的六氟磷酸铯铈制成的1,2-双（二苯基膦基）乙烷提供了瞬态物质1a（PF 6）和1b（PF 6）。高于−35°C，分子内CC耦合发生区域特异性，从而提供双核络合物[Cp *（DPPE）Fe} 2 C 8 Ar 2 ]（PF 6）2（Ar = Ph，2a ; Ar = C 6 H 4 -Me- 4，2b），纯化后分离为热稳定的深紫色粉末，收率分别为61％和57％。报告了新产品的完整特性，包括2a（PF 6）2的X射线分析，电化学数据，光谱性质和在DFT理论水平上研究的电子结构。NMR研究表明，铁结构单元绕环丁烯环缓慢旋转，从而可以观察到三个处于平衡状态的旋转异构体。二聚体2b（PF