Co(III)(η5-C5H4COOH)(η5-C5H4COO) | 232598-14-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Co(III)(η5-C5H4COOH)(η5-C5H4COO)
• 英文别名: [(η(5)-C5H4COOH)(η(5)-C5H4COO)Co]；(η(5)-C5H4COOH)(η(5)-C5H4COO)Co；Hccdc；cobalt(3+);cyclopenta-2,4-diene-1-carboxylate;cyclopenta-2,4-diene-1-carboxylic acid
• CAS: 232598-14-0
• 化学式: C₁₂H₉CoO₄
• 分子量: 276.194
• InChiKey: CQBBICZXPHJYFP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.87
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  77.4
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  tetrafluoroboric acid 、 Co(III)(η5-C5H4COOH)(η5-C5H4COO) 以 neat (no solvent, solid phase) 为溶剂， 生成 [(η(5)-C5H4COOH)2)Co][BF4]
  参考文献：
  名称：

  Reversible Gas−Solid Reactions between the Organometallic Zwitterion [(η⁵-C₅H₄COOH)(η⁵-C₅H₄COO)Co^III] and Vapors of Trifluoroacetic and Tetrafluoroboric Acids

  摘要：

  Exposure of the solid zwitterion [(eta(5)-C5H4COOH)(eta(5)-C5H4COO)Co-III] (1) to vapors of CF3COOH and HBF4 quantitatively produces the corresponding salts of the cation [(eta(5)-C5H4COOH)(2)Co-III](+) (2), namely 2[CF3COO] and 2[BF4]. Both heterogeneous reactions are fully reversible; the acids can be quantitatively removed by mild thermal treatment, which regenerates the starting material. Single crystals of 2[CF3COO] and 2[BF4] for X-ray diffraction can be obtained if the same reaction is carried out in solution. They possess the same structures as those produced in the gas-solid reactions.

  DOI：

  10.1021/om010936w
• 作为产物：
  描述：

  [(η(5)-C5H4COOH)2)Co][CF3COO] 以 neat (no solvent) 为溶剂， 生成 Co(III)(η5-C5H4COOH)(η5-C5H4COO)
  参考文献：
  名称：

  Reversible Gas−Solid Reactions between the Organometallic Zwitterion [(η⁵-C₅H₄COOH)(η⁵-C₅H₄COO)Co^III] and Vapors of Trifluoroacetic and Tetrafluoroboric Acids

  摘要：

  Exposure of the solid zwitterion [(eta(5)-C5H4COOH)(eta(5)-C5H4COO)Co-III] (1) to vapors of CF3COOH and HBF4 quantitatively produces the corresponding salts of the cation [(eta(5)-C5H4COOH)(2)Co-III](+) (2), namely 2[CF3COO] and 2[BF4]. Both heterogeneous reactions are fully reversible; the acids can be quantitatively removed by mild thermal treatment, which regenerates the starting material. Single crystals of 2[CF3COO] and 2[BF4] for X-ray diffraction can be obtained if the same reaction is carried out in solution. They possess the same structures as those produced in the gas-solid reactions.

  DOI：

  10.1021/om010936w

文献信息

• Making and converting organometallic pseudo-polymorphs via non-solution methods †
  作者：Dario Braga、Gianna Cojazzi、Alexander Abati、Lucia Maini、Marco Polito、Laura Scaccianoce、Fabrizia Grepioni

  DOI：10.1039/b003160g

  日期：——

  The organometallic pseudo-polymorphism that arises from cocrystallisation of organometallic molecules or ions with solvent molecules is discussed, together with the possibility of interconversion between polymorphs and pseudo-polymorphs. Three cases have been investigated: (i) the quantitative preparation of a monohydrated pseudo-polymorph of the supramolecular salt [CoIII(η5-C5H5)2]+[Fe(η5-C5H4CO2H)(η5-C5H4CO2)]−1 by grinding the powder material and subsequently nucleating and crystallising the hydrated form [CoIII(η5-C5H5)2]+[Fe(η5-C5H4CO2H)(η5-C5H4CO2)]−·H2O 2, (ii) the quantitative preparation, nucleation and crystallisation of the elusive anhydrous form of the neutral zwitterion [CoIII(η5-C5H4CO2H)(η5-C5H4CO2)] 4 by thermal dehydration of the hydrated species [CoIII(η5-C5H4CO2H)(η5-C5H4CO2)]·3H2O 3, and (iii) the formation of the salt [RuII(η6-C6H6)2][BF4]25 either by direct crystallisation from water or by desolvation of the pseudo-polymorph [RuII(η6-C6H6)2][BF4]2·MeNO26 obtained from nitromethane. In order to investigate the processes, single crystal and powder X-ray diffraction measurements as well as thermogravimetry and differential scanning calorimetry have been carried out. These results show, inter alia, how elusive polymorphic or pseudo-polymorphic modifications of a given substance can be obtained by non-solution methods.

  本文讨论了有机金属分子或离子与溶剂分子共结晶产生的有机金属假多晶型，以及多晶型与假多晶型相互转换的可能性。研究了三种情况：（1）通过研磨粉末材料，随后对水合形式[CoIII(η5-C5H5)2]+[Fe(η5-C5H4CO2H)(η5-C5H4CO2)]·H2O 2进行成核和结晶，定量制备超
• Supramolecular gas–solid reaction between formic acid vapours and solid [Co^III(η⁵-C₅H₄COOH)(η⁵-C₅H₄COO)]
  作者：Dario Braga、Lucia Maini、Michele Mazzotti、Katia Rubini、Admir Masic、Roberto Gobetto、Fabrizia Grepioni

  DOI：10.1039/b207581d

  日期：——

  Exposure of the solid zwitterion [CoIII(η5-C5H4COOH)(η5-C5H4COO)] to vapours of formic acid quantitatively produces the co-crystal [CoIII(η5-C5H4COOH)(η5-C5H4COO)] [HCOOH] without proton transfer from formic acid to the deprotonated –COO− group on the zwitterion; formic acid can be quantitatively removed by mild thermal treatment, regenerating the starting material.

  将固体两性离子 [CoIII(δ5-C5H4COOH)(δ5-C5H4COO)] 暴露于甲酸蒸气，定量产生共晶 [CoIII(δ5-C5H4COOH)(δ5-C5H4COO)] [HCOOH] 没有质子从甲酸转移至两性离子上的去质子化的-COO-基团；甲酸可以通过温和的热处理定量去除，从而再生起始材料。
• Unexpected solid–solid reaction upon preparation of KBr pellets and its exploitation in supramolecular cation complexation
  作者：Dario Braga、Lucia Maini、Marco Polito、Fabrizia Grepioni

  DOI：10.1039/b207493a

  日期：——

  Pressing solid [CoIII(η5-C5H4COOH)(η5-C5H4COO)] with KBr to prepare samples for IR spectroscopy leads to a profound solid state rearrangement with formation of the supramolecular complex [CoIII(η5-C5H4COOH)(η5-C5H4COO)]2·K+Br−, which can also be obtained from solution crystallization. Similar solid–solid supramolecular complexation has been observed with K[PF6] and [NH4][PF6].

  将固体[CoIII(δ-5-C5H4COOH)(δ-5-C5H4COO)]与 KBr 一起压制以制备用于红外光谱分析的样品，会导致深刻的固态重排，形成超分子络合物[CoIII(δ-5-C5H4COOH)(δ-5-C5H4COO)]2Â-K+Brâ，这种络合物也可以通过溶液结晶获得。K[PF6]和[NH4][PF6]也出现了类似的固-固超分子络合物。
• ——
  作者：Dario Braga、Gianna Cojazzi、Dario Emiliani、Lucia Maini、Fabrizia Grepioni

  DOI：10.1039/b106984e

  日期：2001.10.23

  Exposure of the solid zwitterion [Co-III (eta (5)-C5H4CO2H)(eta (5)- C5H4CO2)] to hydrated vapours of volatile acids (HCl, CF3CO2H, HBF4) or bases (NH3, NMe3, NH2Me) quantitatively produces the corresponding salts; the heterogeneous reactions are fully reversible, as the acid or base molecules can be removed by thermal treatment, regenerating the starting material.
• A New Redox-Active Coordination Polymer with Cobalticinium Dicarboxylate
  作者：Mitsuru Kondo、Yuri Hayakawa、Makoto Miyazawa、Aiko Oyama、Kei Unoura、Hiroyuki Kawaguchi、Tetsuyoshi Naito、Kenji Maeda、Fumio Uchida

  DOI：10.1021/ic049273b

  日期：2004.9.1

  A new two-dimensional coordination polymer with cobalticinium 1,1'-dicarboxylate (ccdc) incorporated in the framework has been prepared, the ccdc functioning as unique monoanionic dicarboxylate ligands. The compound shows a high redox activity based on the ccdc units.