Cp₂Mo(dmit) | 172167-16-7

• 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: Cp₂Mo(dmit)
• 英文别名: Cp2Mo(2-thioxo-1,3-dithiole-4,5-dithiolato)；bis(η5-cyclopentadienyl)(2-thioxo-1,3-dithiole-4,5-dithiolato)molybdenum(IV)；[bis(η(5)-cyclopentadienyl)Mo(2-thioxo-1,3-dithiole-4,5-dithiolato)]；cyclopenta-1,3-diene;molybdenum(4+);2-sulfanylidene-1,3-dithiole-4,5-dithiolate
• CAS: 172167-16-7
• 化学式: C₁₃H₁₀MoS₅
• 分子量: 422.492
• InChiKey: JVFWYBRGAOLGIC-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  5.16
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  84.7
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  [tetraphenylphosphonium][ReO-bis(2-thioxo-1,3-dithiole-4,5-dithiolato)] 、 Cp₂Mo(dmit) 以 二氯甲烷 为溶剂， 生成 [bis(η(5)-cyclopentadienyl)Mo(2-thioxo-1,3-dithiole-4,5-dithiolato)][ReO-bis(2-thioxo-1,3-dithiole-4,5-dithiolato)]
  参考文献：
  名称：

  具有非平面 [ReO(dmit)2]− 配合物的自由基阳离子盐

  摘要：

  报道了 [PPh4][ReO(dmit)2] (dmit2− = 2-thioxo-1,3-dithiole-4,5-dithiolato) 的优化合成以及使用该电解质的各种供体分子的电结晶实验。已经用 Cp2Mo(dmit)、BEDT-TTF [BEDT-TTF = 双(亚乙基二硫)四硫富瓦烯]和 BEDO-TTF [BEDO-TTF = 双(亚乙基二氧)四硫富瓦烯]及其 X 射线晶体结构获得了三种 1:1 盐决定。在这三种盐中，闭壳、d2、[ReO(dmit)2]- 阴离子将自由基阳离子推开，稳定结构与非相互作用的供体 [使用 Cp2Mo(dmit)] 或供体二聚体（使用 BEDT-TTF 或 BEDO- TTF)，通过电导率和 SQUID 磁化率测量证实。

  DOI：

  10.1002/1099-0682(200106)2001:6<1625::aid-ejic1625>3.0.co;2-l
• 作为产物：
  描述：

  二氯二茂钼 、 4,5-dimercapto-1,3-dithiole-2-thione, sodium salt 以 氯仿 为溶剂， 以55%的产率得到Cp₂Mo(dmit)
  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