bis(η5-cyclopentadienyl)(2-oxo-1,3-dithiole-4,5-dithiolato)molybdenum(IV) | 172167-17-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: bis(η5-cyclopentadienyl)(2-oxo-1,3-dithiole-4,5-dithiolato)molybdenum(IV)
• 英文别名: cyclopenta-1,3-diene;molybdenum(4+);2-oxo-1,3-dithiole-4,5-dithiolate
• CAS: 172167-17-8
• 化学式: C₁₃H₁₀MoOS₄
• 分子量: 406.426
• InChiKey: DCEGVISBNOOUJN-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

• 作为产物：
  描述：

  二氯二茂钼 、 disodium 2-oxo-1,3-dithiole-4,5-dithiolate 以 氯仿 为溶剂， 以55%的产率得到bis(η5-cyclopentadienyl)(2-oxo-1,3-dithiole-4,5-dithiolato)molybdenum(IV)
  参考文献：
  名称：

  Antiferromagnetic interactions in charge-transfer salts of molybdocene dithiolene complexes: the example of [Cp2Mo(dddt)][TCNQ]

  摘要：

  Cp(2)Mo(IV)(dithiolene) complexes are prepared by reaction of Cp(2)MoCl(2) with the dithiolene ligands dmit(2-) (2-thioxo-1,3-dithiole-4,5-dithiolate), dmio(2-) (2-oxo-1,3-dithiole-4,5-dithiolate), or dddt(2-) (5,6-dihydro-1,4-dithiine-2,3-dithiolate). Two reversible oxidation waves are observed by cyclic voltammetry for each complex. Cp(2)Mo(dddt) crystallizes in the orthorhombic system, S. G. Pna2(1), with a 16.608(3) Angstrom, b = 11.568(2) Angstrom, c = 7.724(1) Angstrom, and Z = 4. The MoS2C2 plane is folded along the S-S axis by 13(1)degrees. Oxidation of Cp(2)Mo(dddt) with TCNQ affords an insulating 1:1 salt which crystallizes in the triclinic system, S. G. P-1, with a = 9.597(1) Angstrom, b = 10.543(4) Angstrom, c = 12.460(3) Angstrom, alpha = 84.41(2)degrees, beta = 80.94(2)degrees, gamma = 89.41(2)degrees. In the 17-electron Cp(2)Mo(dddt)(.+) cation, the MoS2C2 plane is now folded along the S-S axis by 32.3(2)degrees. Those distortions upon electron count are rationalized by extended Huckel calculations. The structure of [Cp(2)Mo(dddt)][TCNQ] can be described as strongly dimerized (TCNQ(2))(2-) moieties separated by chains of alternatingly spaced Cp(2)Mo(dddt)(.+) cations. The latter exhibit one-dimensional [J/k = -27 +/- 1 K, alpha J = (0-0.2)J] antiferromagnetic interactions, as deduced from-the temperature variations of the magnetic susceptibility.

  DOI：

  10.1021/ic00124a011