[((η5-C5Me5)*Co)3B4H4] | 80145-67-1

• 英文名称: [((η5-C5Me5)*Co)3B4H4]
• 英文别名: 1,2,3-(C5(CH3)5)3Co3B4H4；[((η⁵-C₅Me₅)*Co)₃B₄H₄]；[(Cp*Co)₃B₄H₄]；[(η5-C5Me5Co)3B4H4]
• CAS: 80145-67-1
• 化学式: C₃₀H₄₉B₄Co₃
• 分子量: 629.943
• InChiKey: OKWWPMPDANXBHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：
  None
• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  selenium 、 [Cp*CoCl]₂ 、 lithium (tetrahydrofuran)tetrahydroborate 以 甲苯 为溶剂， 反应 18.5h， 以30%的产率得到(Cp*Co)₂B₂H₂Se₂
  参考文献：
  名称：

  Synthesis and chemistry of the open-cage cobaltaheteroborane cluster [{(η⁵-C₅Me₅)Co}₂B₂H₂Se₂]: a combined experimental and theoretical study

  摘要：

  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）。

  DOI：

  10.1039/c5dt01511a

文献信息

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

  DOI：——

  日期：——
• 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.