[(η5-C5Me5 Co)2B4H6] | 80145-61-5

• 英文名称: [(η5-C5Me5 Co)2B4H6]
• 英文别名: 1,2-(C5(CH3)5)2Co2B4H6；[(η⁵-C5Me5 Co)2B4H6]；[(η5-C5Me5Co)2B4H6]
• CAS: 80145-61-5
• 化学式: C₂₀H₃₆B₄Co₂
• 分子量: 437.736
• InChiKey: DVOGNNINUVBCSE-TZSKNGBOSA-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：

  [(η5-C5Me5 Co)2B4H6] 、 platinum(II) bromde 以 正己烷 为溶剂， 反应 12.0h， 以7%的产率得到closo-[(η⁵-C5Me5 Co)2B4H2Br4]
  参考文献：
  名称：

  钴硼烷和钴杂杂硼烷簇的合成，表征和晶体结构分析†

  摘要：

  钴硼烷的团簇膨胀反应是使用单金属羰基化合物，金属卤化物和二卤化碳配位体进行的。热解的就地生成的中间，从混合[Cp *氯化钴]的反应而得到的2（CP * = C 5我5）和[的LiBH 4 ·THF]，用三个当量的[沫（CO）的3（CH 3 CN ）3 ]，然后与碘甲烷反应，生成异双酚-[（Cp * Co）3 B 6 H 7 Co（CO）2 ]（1）和closo -[（Cp * Co）2 B 2H 5 Mo 2（CO）6 I]（2）。聚类1归因于基于10个顶点的二等边方形反棱镜几何形状的isocloso结构。[Cp * CoCl] 2与[LiBH 4 ·thf]和二卤化碳配体RS–SR（R = 1-OH-2,6-（t Bu）2 -C 6 H 2）的反应以类似的方式进行得到nido簇[（Cp * Co）2 B 2 H 2 S 2 ]（3）。与化合物1-3的形成同时进行，这些反应还以良好的产率产生了已知的钴硼烷[[Cp

  DOI：

  10.1039/c4dt00964a
• 作为产物：
  描述：

  1,2-(C5(CH3)5)2Co2B5H7 以 neat (no solvent) 为溶剂， 以56%的产率得到1,2-(C5(CH3)5)2Co2B5H5
  参考文献：
  名称：

  Leon Venable; Grimes, Russell N., Inorganic Chemistry, 1982, vol. 21, # 3, p. 887 - 895

  摘要：

  DOI：

文献信息

• Synthesis and chemistry of the open-cage cobaltaheteroborane cluster [{(η⁵-C₅Me₅)Co}₂B₂H₂Se₂]: a combined experimental and theoretical study
  作者：Subrat Kumar Barik、Vincent Dorcet、Thierry Roisnel、Jean-François Halet、Sundargopal Ghosh

  DOI：10.1039/c5dt01511a

  日期：——

  An open cage triple-decker molecule with three planar rings almost parallel to each other (see the picture).

  一个开放式笼状三层分子，其中有三个平面环几乎平行排列（见图片）。
• Hypoelectronic metallaboranes: Synthesis, structural characterization and electronic structures of metal-rich cobaltaboranes
  作者：Kiran Kumarvarma Chakrahari、Dudekula Sharmila、Subrat Kumar Barik、Bijan Mondal、Babu Varghese、Sundargopal Ghosh

  DOI：10.1016/j.jorganchem.2013.09.032

  日期：2014.1

  Reaction of [Cp*CoCl](2) (Cp* = eta(5)-C5Me5) with [LiBH4 center dot THF] in toluene at -70 degrees C, followed by thermolysis with 2-mercaptobenzothiazole (C7H5NS2) in boiling toluene led to the isolation of a range of cobaltaborane clusters, [(Cp*Co)(2)B7H6OMe], 1; [(Cp*Co)(3)B8H7R], 2a, b (2a: R = H; 2b: R = Me); [(Cp*Co)(3)B8H8S], 3 and [(Cp*Co)(2)B4H4RR'], 4a-d (4a: R, R' = H; 4b: R = Me, R' = H; 4c: R = H, R' = Me and 4d: R, R' = Me). In parallel to the formation of compounds 1-4, the reaction also yielded known [(Cp*Co)(3)B4H4] in good yield. Compound 1 may be considered as 9-vertex hypoelectronic cluster with C-1 symmetry, where cobalt atoms occupy the degree 5 vertices. All the dicobaltaboranes 4a-d contains two mu(3)-H protons and found to be very reactive. As a result, one of them (4a) when reacted with Fe-2(CO)(9) and sulfur powder yielded, almost immediately, [(Cp*Co)(2)B4H5SFe3(CO)(9)](,) 5 and [(Cp*Co)(2)B3H3(mu-CO)Fe(CO)(3)], 6. All the new compounds have been characterized in solution by mass, H-1, B-11, C-13 NMR spectroscopy and elemental analysis. The structural types were unequivocally established by X-ray crystallographic analysis of compounds 1-6. Density functional theory (DFT) calculations on the model compounds 1' and 2' (1', and 2' are the Cp analog of 1, and 2a respectively, Cp = C5H5) yield geometries in agreement with the structure determinations. The existence of large HOMO-LUMO gap of these molecules rationalizes the isocloso description for 2a. Bonding patterns in the structure have been analyzed on the grounds of DFT calculations. (C) 2013 Elsevier B. V. All rights reserved.