[Ir(η5-C5Me5)(2-[(4,5-ethylenedithio)-1,3-dithiole-2-ylidene)-1,3-dithiole-4,5-dithionate(2-))] | 764656-18-0

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: [Ir(η5-C5Me5)(2-[(4,5-ethylenedithio)-1,3-dithiole-2-ylidene)-1,3-dithiole-4,5-dithionate(2-))]
• 英文别名: Ir(III)(η5-pentamethylcyclopentadienyl) 2-[(4,5-ethylenedithio)-1,3-dithiole-2-ylidene]-1,3-dithiole-4,5-dithiolate；2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dithiolate;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene
• CAS: 764656-18-0
• 化学式: C₁₈H₁₉IrS₈
• 分子量: 684.097
• InChiKey: HDPTWEBHIQCUQM-UHFFFAOYSA-L

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

• 作为反应物：
  描述：

  [Ir(η5-C5Me5)(2-[(4,5-ethylenedithio)-1,3-dithiole-2-ylidene)-1,3-dithiole-4,5-dithionate(2-))] 、 溴 以 二氯甲烷 为溶剂， 以81%的产率得到Ir(III) bromo (η5-pentamethylcyclopentadienyl) 2-[(4,5-ethylenedithio)-1,3-dithiole-2-ylidene]-1,3-dithiole-4,5-dithiolate
  参考文献：
  名称：

  Properties of Organometallic Sulfur‐Rich Dithiolate Complexes [M(L)(C ₈ H ₄ S ₈ )] (M = Rh ^III and Ir ^III ; L = η ⁵ ‐C ₅ H ₅ and η ⁵ ‐C ₅ Me ₅ ) and Their Oxidation

  摘要：

  Abstract[Rh(η5‐C5H5)(C8H4S8)] and [M(η5‐C5Me5)(C8H4S8)] [M = RhIII and IrIII. C8H4S82− = 2‐{(4,5‐ethylenedithio)‐1,3‐dithiole‐2‐ylidene}‐1,3‐dithiole‐4,5‐dithiolate(2−)] were prepared by reactions of [NMe4]2[C8H4S8] with [Rh(η5‐C5H5)Cl2]2 or [M(η5‐C5Me5)Cl2]2 (M = Rh and Ir). They exhibit oxidation potentials of between +0.16 and +0.24 V (versus Ag/Ag+) with oxidation of the dithiolate ligand. The geometries and electronic states of their one‐electron‐oxidized species [M(L)(C8H4S8)]+ and [RhX(L)(C8H4S8)] (M = Rh and Ir; X = Br and I; L = η5‐C5H5 and η5‐C5Me5), obtained by reactions of the above complexes with bromine, iodine, or the ferrocenium cation are discussed based on their ESR spectra. The oxidized η5‐C5Me5‐metal complexes exhibit electrical conductivities of between 10−6 and 10−4 S cm−1, while some oxidized η5‐C5H5‐Rh complexes show conductivities of between 10−3 and 10−2 S cm−1 measured for compacted pellets at room temperature. The X‐ray crystal structures of the two‐electron‐oxidized species [MI(η5‐C5Me5)(C8H4S8)](I3) (M = Rh and Ir) were also clarified. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)

  DOI：

  10.1002/ejic.200300790
• 作为产物：
  描述：

  bis[dichloro(pentamethylcyclopentadienyl)iridium(III)] 、 [NMe4]2[(2-((4,5-ethylenedithio)-1,3-dithiol-2-ylidene)-1,3-dithiol-4,5-dithionate(2-))] 以 乙醇 、 二氯甲烷 为溶剂， 以94%的产率得到[Ir(η5-C5Me5)(2-[(4,5-ethylenedithio)-1,3-dithiole-2-ylidene)-1,3-dithiole-4,5-dithionate(2-))]
  参考文献：
  名称：

  Properties of Organometallic Sulfur‐Rich Dithiolate Complexes [M(L)(C ₈ H ₄ S ₈ )] (M = Rh ^III and Ir ^III ; L = η ⁵ ‐C ₅ H ₅ and η ⁵ ‐C ₅ Me ₅ ) and Their Oxidation

  摘要：

  Abstract[Rh(η5‐C5H5)(C8H4S8)] and [M(η5‐C5Me5)(C8H4S8)] [M = RhIII and IrIII. C8H4S82− = 2‐{(4,5‐ethylenedithio)‐1,3‐dithiole‐2‐ylidene}‐1,3‐dithiole‐4,5‐dithiolate(2−)] were prepared by reactions of [NMe4]2[C8H4S8] with [Rh(η5‐C5H5)Cl2]2 or [M(η5‐C5Me5)Cl2]2 (M = Rh and Ir). They exhibit oxidation potentials of between +0.16 and +0.24 V (versus Ag/Ag+) with oxidation of the dithiolate ligand. The geometries and electronic states of their one‐electron‐oxidized species [M(L)(C8H4S8)]+ and [RhX(L)(C8H4S8)] (M = Rh and Ir; X = Br and I; L = η5‐C5H5 and η5‐C5Me5), obtained by reactions of the above complexes with bromine, iodine, or the ferrocenium cation are discussed based on their ESR spectra. The oxidized η5‐C5Me5‐metal complexes exhibit electrical conductivities of between 10−6 and 10−4 S cm−1, while some oxidized η5‐C5H5‐Rh complexes show conductivities of between 10−3 and 10−2 S cm−1 measured for compacted pellets at room temperature. The X‐ray crystal structures of the two‐electron‐oxidized species [MI(η5‐C5Me5)(C8H4S8)](I3) (M = Rh and Ir) were also clarified. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)

  DOI：

  10.1002/ejic.200300790

文献信息

• Oxidation of [Ir(η5-C5Me5)(C8H4S8)] and crystal structures of [IrI(η5-C5Me5)(C8H4S8)](I3) and [IrI(η5-C5Me5)(C8H4S8)](I3)1/2(I7)1/2
  作者：Kazuhiro Kawabata、Motohiro Nakano、Hatsue Tamura、Gen-etsu Matsubayashi

  DOI：10.1016/j.ica.2004.10.042

  日期：2005.3

  [Ir(η5-C5Me5)(C8H4S8)] (1) [C8H4S82- = 2-(4,5-ethylenedithio)-1,3-dithiole-2-ylidene}-1,3-dithiole-4,5-dithionate(2−)] was reacted with iodine in dichloromethane to afford one-electron- and two-electron-oxidized species [IrI(η5-C5Me5)(C8H4S8)] (2), [IrI(η5-C5Me5)(C8H4S8)](I3) (3) and [IrI(η5-C5Me5)(C8H4S8)](I5) (4). The oxidized species exhibit electrical conductivities of (1.1–5.0) × 10−6 S cm−1

  物[Ir（η 5 -C 5我5）（C 8 H ^ 4 š 8）]（1）[C8H4S82-  = 2 - （4,5-亚乙基）-1,3-二硫杂环-2-亚基} -1- ，3-二硫-4,5-二硫（2-）]在二氯甲烷中与碘反应，得到一电子-和二-电子氧化物种[IRI（η 5 -C 5我5）（C 8 H ^ 4小号8）]（2），[IRI（η 5 -C 5我5）（C 8 H ^ 4 š 8）]（I 3）（3）和[IRI（η 5 -C 5我5）（C 8 H ^ 4 š 8）]（I 5）（4）。氧化后的物质的电导率在室温下为（1.1-5.0）×10 -6  S cm -1。双电子氧化复合物的X射线晶体结构3和4显示了它们两者的IR-I键和I3-的存在为3 andI3-andI7-离子为4作为抗衡阴离子。它们具有许多S–S和S–I非键接触，以形成固态的二维分子相互作用片。