(η(5)-C5H5)Co(2-[(4,5-ethylenedithio)-1,3-dithiole-2-ylidene]-1,3-dithiole-4,5-dithiolate(2-)) | 223267-33-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二硫醇
• 英文名称: (η(5)-C5H5)Co(2-[(4,5-ethylenedithio)-1,3-dithiole-2-ylidene]-1,3-dithiole-4,5-dithiolate(2-))
• 英文别名: cobalt(3+);cyclopenta-1,3-diene;2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dithiolate
• CAS: 223267-33-2
• 化学式: C₅H₅*C₈H₄S₈*Co
• 分子量: 480.736
• InChiKey: PMSVTOZEIJIHFS-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  22.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  ferrocenium hexafluorophosphate 、 (η(5)-C5H5)Co(2-[(4,5-ethylenedithio)-1,3-dithiole-2-ylidene]-1,3-dithiole-4,5-dithiolate(2-)) 以 二氯甲烷 为溶剂， 以5%的产率得到[(η(5)-C5H5)Co(2-[(4,5-ethylenedithio)-1,3-dithiole-2-ylidene]-1,3-dithiole-4,5-dithiolate(1.3-))](PF6)0.7
  参考文献：
  名称：

  Oxidation properties of Co(η5-C5H5)(C8H4S8) and Co(L)(C3S5) (L=η5-C5H5 and η5-C5Me5) and crystal structure of Co(η5-C5Me5)(C3S5)Br

  摘要：

  Co(eta(5)-C5H5)(C8H4S8) (C8H4S82- = 2-{(4,5-ethylenedithio)-1,3-dithiole-2-ylidene}-1,3-dithiole-4,5-dithiolate(2-)) was prepared by a reaction of Co(eta(5)C(5)H(5))(CO)I-2 with Na2C8H4S8 in ethanol. It was oxidized by iodine in benzene and by the ferrocenium cation in dichloromethane to afford [Co(eta(5)-C5H5)(C8H4S8)]. I-3 and [Co(eta(5)-C5H5)(C8H4S8)][PF6](0.7), respectively, with the ligand-centered oxidation, which exhibited electrical conductivities of 0.19 and 0.16 S cm(-1) for compacted pellets at r.t. Co(eta(5)- C5H5)(C3S5) and Co(eta(5)-C5Me5)(C3S5) (C3S52- = 4,5-disulfanyl-1,3-dithiole-2-thionate(2-)) were oxidized by 0.5 molar amounts of bromine to give one-electron oxidized species, which were disproportionated to the unoxidized and the two-electron oxidized species in solution. The crystal structure of the one-electron oxidized species, Co(eta(5)-C5Me5)(C3S5)Br, revealed a one-dimensional array of the molecules through sulfur-sulfur non-bonded contacts. This complex exhibits a strong antiferromagnetic interaction in the solid state, but behaves essentially as an insulator. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00926-7
• 作为产物：
  描述：

  carbonyl(η-5-cyclopentadienyl)diiodocobalt(III) 、 4,5-bis(cyanoethylthio)-1,3-dithiole-2-[(4,5-ethylenedithio)-1,3-dithiole-2-ylidene] 在 NMe₄OH 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 为溶剂， 以10%的产率得到(η(5)-C5H5)Co(2-[(4,5-ethylenedithio)-1,3-dithiole-2-ylidene]-1,3-dithiole-4,5-dithiolate(2-))
  参考文献：
  名称：

  Oxidation properties of Co(η5-C5H5)(C8H4S8) and Co(L)(C3S5) (L=η5-C5H5 and η5-C5Me5) and crystal structure of Co(η5-C5Me5)(C3S5)Br

  摘要：

  Co(eta(5)-C5H5)(C8H4S8) (C8H4S82- = 2-{(4,5-ethylenedithio)-1,3-dithiole-2-ylidene}-1,3-dithiole-4,5-dithiolate(2-)) was prepared by a reaction of Co(eta(5)C(5)H(5))(CO)I-2 with Na2C8H4S8 in ethanol. It was oxidized by iodine in benzene and by the ferrocenium cation in dichloromethane to afford [Co(eta(5)-C5H5)(C8H4S8)]. I-3 and [Co(eta(5)-C5H5)(C8H4S8)][PF6](0.7), respectively, with the ligand-centered oxidation, which exhibited electrical conductivities of 0.19 and 0.16 S cm(-1) for compacted pellets at r.t. Co(eta(5)- C5H5)(C3S5) and Co(eta(5)-C5Me5)(C3S5) (C3S52- = 4,5-disulfanyl-1,3-dithiole-2-thionate(2-)) were oxidized by 0.5 molar amounts of bromine to give one-electron oxidized species, which were disproportionated to the unoxidized and the two-electron oxidized species in solution. The crystal structure of the one-electron oxidized species, Co(eta(5)-C5Me5)(C3S5)Br, revealed a one-dimensional array of the molecules through sulfur-sulfur non-bonded contacts. This complex exhibits a strong antiferromagnetic interaction in the solid state, but behaves essentially as an insulator. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00926-7