[η4-1,3-bis(tert-butyl)cyclobutadiene](η5-cyclopentadienyl)cobalt(I) | 218623-21-3

• 英文名称: [η4-1,3-bis(tert-butyl)cyclobutadiene](η5-cyclopentadienyl)cobalt(I)
• CAS: 218623-21-3
• 化学式: C₁₇H₂₅Co
• 分子量: 288.379
• InChiKey: ZSWHKPHMTQXLRZ-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

• 作为产物：
  描述：

  [η4-bis(tert-butyl)-1,3-bis(catecholborol-2-yl)cyclobutadiene](η5-cyclopentadienyl)cobalt(I) 以 正己烷 为溶剂， 生成 [η4-1,3-bis(tert-butyl)cyclobutadiene](η5-cyclopentadienyl)cobalt(I)
  参考文献：
  名称：

  单和二硼基乙炔的合成、结构和反应性

  摘要：

  [双（二异丙基氨基）硼基]乙炔与2当量的反应。HCl 和 1 当量。二硫代儿茶酚或 2-羟基苯硫酚分别生成相应的单硼基乙炔 1 和 2。二硼基乙炔 3 和 4 是从双（三甲基甲锡基）乙炔与 2 当量的反应中获得的。溴硼烷。用 LiC≡C-EMe3（E = C，Si）处理氯双（二异丙基氨基）硼烷会产生相应的元素取代的 [双（二异丙基氨基）硼基] 乙炔 5a，b。单硼基乙炔 6a,b-8a,b 的合成是通过 5a,b 与 2 当量的反应实现的。HCl 和 1 当量。分别为儿茶酚、二硫代儿茶酚或 2-羟基苯硫酚。化学计量的 [CpCo(CO)2] 在回流甲苯中与 1-4 反应，得到相应的（η4-环丁二烯）钴配合物 9-12。(η4-环丁二烯)钴配合物 13a/13a'-15a/15a' 的类似异构混合物由 1-叔丁基-2-硼基乙炔 6a-8a 和 [CpCo(C2H4)2] 获得，而 (η4 -

  DOI：

  10.1002/ejic.200400426

文献信息

• Organometallic chemistry in supercritical water: metallorganic products of the CpCo-catalyzed cyclotrimerization of acetylenes
  作者：H Borwieck、O Walter、E Dinjus、J Rebizant

  DOI：10.1016/s0022-328x(98)00844-4

  日期：1998.11

  Cyclotrimerization of t-butylacetylene or phenylacetylene with CpCo(CO)(2) as catalyst in supercritical water yields the isomeric 1,3,5-tris-substituted- (1: R=Ph, 1a: R=bu(t)) and 1,2,4-tris-substituted benzene derivatives (2: R=Ph, 2a: R=bu(t)). The identification of the organometallic products obtained under these conditions is described. The formation of all possible isomers of the corresponding CpCo(bis-substituted-cyclobutadiene) (3, 4), CpCo(bis-substituted-CpCobaltacyclopentadiene) (5, 6, 7) and CpCo (bis-substituted-cyclopentadienone) (8, 9, 10) via GC-MS is reported. Two of three isomers of CpCo (bis-substituted-cyclopentadienone) (8, 9 (R = Ph), 8a, 9a (R = bu(t))) were separated and characterized in substance. The structures of 8, 9, 8a and 9a were elucidated by single crystal X-ray diffraction. 8 crystallizes in the orthorhombic space group P2(1)2(1)2(1) (No.19) with a = 840.5(1), b = 1105.9(2), c = 1767.2(3) pm, V = 1642.8(1) x 10(6) pm(3), Z=4, D-calc = 1.441 g cm(-3), R-1 = 0.0501 (I> 3 sigma), wR(1) = 0.0529 (I> 3 sigma). 9 crystallizes in the orthorhombic space group Pna2(1) (No.33) with a = 1086.7(1), b = 4726.0(1), c = 1668.5(1) pm, V = 8427.3(1) x 10(6) pm(3), Z = 20, D-calc = 1.404 g cm(-3), R-1 = 0.0705 (I> 2 sigma), Rw = 0.1321 (all data on F-2). 8a crystallizes in the monoclinic space group P2(1)/c (No. 14) with a = 1441.6(3), b = 1241.3(1), c = 3672.6(6) pm, beta = 92.39(2)degrees, V = 6566(2) x 10(6) pm(3), Z = 16, D-calc = 1.280 g cm(-3), R-1 = 0.082 (I> 2 sigma), Rw = 0.144 (all data on F-2). 9a crystallizes in the monoclinic space group P2(1)/c (No. 14) with a = 669.3(1), b = 1335.7(1), c = 1843.1(1) pm, beta = 94.78(1)degrees, V = 1641.9(1) x 10(6) pm(3), Z = 4, D-calc = 1.28 g cm(-3), R-1 = 0.0622 (I > 2 sigma), Rw = 0.1185 (all data on F-2). (C) 1998 Elsevier Science S.A. All rights reserved.