[2-(η5-C5H5)-9-t-BuHN-closo-2,1,7,10-FeC3B8H10] | 228268-97-1

• 英文名称: [2-(η5-C5H5)-9-t-BuHN-closo-2,1,7,10-FeC3B8H10]
• 英文别名: [1-Cp-12-(t)BuNH-1,2,4,12-FeC3B8H10]；[1-Cp-12-(t)BuNH-closo-1,2,4,12-FeC3B8H10]；[2-Cp-9-(t)BuNH-closo-2,1,7,9-FeC3B8H10]；[1-cyclopentadienyl-12-tBuNH-2,4-H,H-closo-1,2,4,12-ferratricarboborane]；[1-Cp-12-tBuNH-2,4-H,H-closo-1,2,4,12-ferratricarbollide]
• CAS: 228268-97-1
• 化学式: C₁₂H₂₅B₈FeN
• 分子量: 325.672
• InChiKey: ZVYCZTJQYMJODE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [2-(η5-C5H5)-9-t-BuHN-closo-2,1,7,10-FeC3B8H10] 在 sodium 、 copper dichloride 作用下， 以 四氢呋喃 为溶剂， 以82%的产率得到[2-Cp-8-(t)BuNH-closo-2,1,8,10-FeC3B8H10]
  参考文献：
  名称：

  New approaches to cluster modification in the 12-vertex metallatricarbollide series

  摘要：

  DOI：

  10.1016/j.jorganchem.2005.01.057
• 作为产物：
  描述：

  benzene(cyclopentadienyl)iron(II) hexafluorophosphate 、 (NBu4)[7-(t)BuNH-nido-7,8,9-C3B8H10] 以 二氯甲烷 为溶剂， 以82%的产率得到[2-(η5-C5H5)-9-t-BuHN-closo-2,1,7,10-FeC3B8H10]
  参考文献：
  名称：

  Synthesis and Rearrangements of Aminosubstituted Ferra- and Ruthenatricarbaboranes

  摘要：

  A room-temperature reaction between the [7-(BuNH)-Bu-t-nido-7,8,9-C3B8H10](-) anion (1a) and [Cp*RUCl](4) leads to the ruthenatricarbollide [1-Cp*-12-(BuNH)-Bu-t-1,2,4,12-RUC3B8H10] (2) (yield 85%). Analogously, the room-temperature photochemical reaction of la with [CpFe(C6H6)]PF6 gives the previously reported iron complex [1-Cp-12-(BuNH)-Bu-t-1,2,4,12-FeC3B8H10] (3) (yield 82%). Both reactions are associated with extensive polyhedral rearrangement, which occurs under very mild conditions and brings the carbon atoms to positions of maximum separation within the framework. Compounds 2 and 3 were also surprisingly obtained via complexation of the isomeric [8-(BuNH)-Bu-t-nido7,8,9-C3B8H10](-) (1b) anion. Complex 2 rearranges further to [1-Cp*-10-(BuNH)-Bu-t-1,2,4,10-RuC3B8H10] (4) upon refluxing in xylene (145 degrees C). Density functional theory calculations at the B3LYP/SDD level were used to estimate relative stabilities of these metallacarborane isomers. Compounds 2 and 4, along with the 11-vertex closo compounds [1-Cp*-1,2,3,10-RUC3B7H10] (5) and [1-Cp*-10-'BuNH-1,2,3,10-RUC3B7H9] (6), were also isolated from the reaction between [Cp*RuCl2](2) and la in boiling xylene. The structure of 2 was established by an X-ray diffraction study, and the constitution of all compounds was determined unambiguously by multinuclear NMR spectroscopy, mass spectrometry, and elemental analyses.

  DOI：

  10.1021/ic0483702

文献信息

• Unusual 9 → 10 Rearrangement of the Substituted Cage Carbon in the Ferratricarbollide Series. Synthesis of the Isomeric Complexes [2-η⁵-(C₅H₅)-10-X-<i>c</i><i>loso</i>-2,1,7,10-FeC₃B₈H₁₀] (Where X = H₂N, MeHN, Me₂N, and Bu<i>^t</i>HN)
  作者：Bohumír Grüner、Ari Lehtonen、Raikko Kivekäs、Reijo Sillanpää、Josef Holub、Francesc Teixidor、Clara Viñas、Bohumil Štíbr

  DOI：10.1021/ic991375s

  日期：2000.6.1

  heating complexes of type 2 (where X = H2N (2a), MeHN (2b), Me2N (2c), ButHN (2d), and Bu(t)(Me)N (2e)) at ca. 300 degrees C for 10 min. All the complexes of type 3 contain reactive amine functions in meta positions with respect to the metal center. The observed 9-->10 rearrangement of the substituted cluster carbon is quite unexpected and is believed to result from higher thermodynamic stability of the

  用[[η5-C5H5）Fe（CO）处理通式7-L-nido-7,8,9-C3B8H10（1）（其中L = Me2HN（1c）和But （1d））的两性离子胺三糖脂）2] 2在均三甲苯中回流导致形成已知化合物[2-（eta 5- ）-9-X-closo-2,1,7,9-FeC3B8H10]的混合物（2）（其中X = H2N（2a），Me2N（2c）和ButHN（2d））和一系列新的异构铁三碳烯丙基胺[2-（η5- ）-10-X-closo-2,1,7,10-FeC3B8H10 ]（3）（其中X = （3a），Me2N（3c）和ButHN（3d））中度收率。通过加热2型（X = （2a），MeHN（其中X = （3a），MeHN（3b），Me2N（3c）和ButHN（3d））的配合物也很容易获得。 2b），Me2N（2c），ButHN（2d）和Bu（t）（Me
• Synthesis and Electrochemistry of Cyclopentadienyl Ferratricarbollides Substituted by Me and Ph Groups on the Cage Carbon Atoms
  作者：Josef Holub、Mario Bakardjiev、Bohumil Štíbr、Petr Štěpnička、Ivana Císařová

  DOI：10.1002/ejic.201000217

  日期：2010.9

  conventional 11 B and 1 H NMR spectroscopy combined with two-dimensional [ 11 B- 11 B]-COSY and 1 H- 11 B(selective)} NMR spectroscopic techniques). The structures of [1-Cp-12-tBuNH-2,4-Me 2 -1,2,4,12-FeC 3 B 8 H 8 ] (2c) and [1-Cp-12-tBuNH-2-Ph-1,2,4,12-FeC 3 B 8 H 9 ] (2d) were established by single-crystal X-ray diffraction analysis. Electrochemical studies revealed that the Fe II /Fe III redox potentials

  通式 7-tBuNH-8,9-R,R'-nido-7,8,9-C 3 B 8 H 9 (N1) 的中性三碳化物互变异构体，其中 R,R' = 笼碳原子上的取代基 = H 、Me 和 Ph 或它们的组合，产生了一系列非常稳定的、十二顶点的一般结构 [1-Cp-12-tBuNH-2,4-R,R'-clOSo-1,2,4,12 -FeC 3 B 8 ,H 8 ] (2, Cp = η 5 -C 5 H 5 ; 产率 30-35%) 连同异构复合物 [1-Cp-10-tBuNH-2,4-R,R' -clOSo-1,2,4,10-FeC 3 B 8 H 8 ] (3；产率 22-26%) 在与 [CpFe(CO) 2 ] 2 在均三甲苯中加热回流 6 小时后。通过制备型TLC分离和纯化单个化合物，并通过常规 11 B和 1 H NMR光谱结合二维[ 11 B- 11 B]-COSY和 1 H- 11