bis(η5-pentamethylcyclopentadienyl)-(1,3-dithiole-2-thione-4,5-dithiolato)titanium(IV) | 174151-82-7

• 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: bis(η5-pentamethylcyclopentadienyl)-(1,3-dithiole-2-thione-4,5-dithiolato)titanium(IV)
• 英文别名: 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-sulfanylidene-1,3-dithiole-4,5-dithiolate;titanium(4+)
• CAS: 174151-82-7
• 化学式: C₂₃H₃₀S₅Ti
• 分子量: 514.701
• InChiKey: BGAOWVWXBDXSRH-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：
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• 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：

  双(五甲基环戊烯)二氯化钛 、 4,5-dimercapto-1,3-dithiole-2-thione, sodium salt 以 甲苯 为溶剂， 生成 bis(η5-pentamethylcyclopentadienyl)-(1,3-dithiole-2-thione-4,5-dithiolato)titanium(IV)
  参考文献：
  名称：

  Structure, electrochemical and dynamic behavior of bis (pentamethylcyclopentadienyl) titanium (IV) dithiolene complexes

  摘要：

  (eta(5)-C(5)Me(5))(2)Ti(dithiolene) complexes are prepared by reacting (eta(5)-C(5)Me(5))(2)TiCl2 with the dithiolene ligands dmit(2-) (1,3-dithiole-2-thione-4,5-dithiolate) or dddt(2-) (5,6-dihydro-1,4-dithiine-2,3-dithiolate). One reversible reduction wave and irreversible oxidation waves are observed by cyclic voltammetry for each complex at low scan rates. In (eta(5)-C(5)Me(5))(2)Ti(dddt), the first oxidation system becomes reversible at higher scan rates. (eta(5)-C(5)Me(5))(2)Ti(dmit) crystallizes in the orthorhombic system, space group Pca2(1) with a = 26.683(6), b = 8.485(1), c = 22.272(6) Angstrom, Z = 8, with two independent molecules in the unit cell. The TiS2C2 plane is folded along the S-S axis by 38 and 38.3 degrees in each independent molecule, respectively, to be compared with a value of 47 degrees in (eta(5)-C5H5)(2)Ti(dmit). Extended Huckel calculations show that the steric constraints of the Cp* ligands prevail over the metal-dithiolene interactions for explaining the actual geometry of such (eta(5)C(5)Me(5))(2)Ti(dithiolene) complexes. The dynamics of fluxional processes involved in the dithiolene ligand folding have been investigated by variable-temperature H-1 NMR studies and compared with the data reported for analogous (eta(5)-C5H5)(2)Ti(dithiolene) complexes.

  DOI：

  10.1016/0020-1693(95)04728-x