cyclopenta-1,3-diene;2-(2-sulfidoethylsulfanyl)ethanethiolate;titanium(3+) | 165130-68-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: cyclopenta-1,3-diene;2-(2-sulfidoethylsulfanyl)ethanethiolate;titanium(3+)
• CAS: 165130-68-7
• 化学式: C₁₈H₂₆S₆Ti₂
• 分子量: 530.56
• InChiKey: XRISWLNHLKNVBN-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  4.43
• 重原子数：
  26
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  54.6
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  (cyclopentadienyl)(1,3-propanedithiolate)titanium(IV) chloride 在 Bu₃SnH 作用下， 以 四氢呋喃 为溶剂， 以73%的产率得到cyclopenta-1,3-diene;2-(2-sulfidoethylsulfanyl)ethanethiolate;titanium(3+)
  参考文献：
  名称：

  Reductions of Cyclopentadienyltitanium Diolate and Dithiolate Species with Boron and Tin Hydrides

  摘要：

  Reactions of various CpTi diolate and thiolate complexes with boron and tin hydrides are examined. Reaction of the species (CpTiCl(2))(2)(OCH(2)CMe(2)CH(2)O) (6), generated in situ, with LiBH4 yields black crystals of [CpTi(BH4)(OCH(2)CMe(2)CH(2)O)](2)TiCp (7). This trimetallic product is paramagnetic and has been characterized crystallographically. The reaction of CpTiCl(SCH2CH2CH2S) (1) with LiBH4 performed in THF at room temperature affords black crystals of the diamagnetic species 8. NMR and crystallographic data confirmed the formulation of 8 as the dimeric species [CpTi(SCH2CH2CH2S)(BH4)](2). The similar reaction of 1 with NaBEt(3)H also yielded black crystals whose characterization via spectroscopic methods was precluded by insolubility. Nonetheless, X-ray crystallographic study confirmed the formulation of 9 as the dimeric compound [CpTi(SCH2CH2CH2S)](2). The reaction of 1 with Bu(3)SnH proceeds to yield black, insoluble crystals of 10. Repeated attempts to characterize 10 by X-ray crystallographic methods were made. Preliminary crystallographic data establish the connectivity and thus the formulation of 10 as Cp(3)Ti(3)S(2)(SCH2CH2CH2S)(2). The reaction of [CpTiCl(SCH2CH2S)](2) (2) with Bu(3)SnH led to uncharacterized paramagnetic and diamagnetic products, although a small amount of the known species CP5Ti5S6 (12) was isolated. The reaction of CpTiCl(SCH2CH2SCH2CH2S) (3) with Bu(3)SnH affords the dark, crystalline, sparingly soluble, product [CpTi(SCH2CH2SCH2CH2S)(2)](2) (11), which was formulated on the basis of X-ray crystallographic data. The structures of these products are described, and the implications of this chemistry are considered. X-ray data for the compounds presented herein are summarized below. Compound 7: P2(1)/a, a = 16.117(8) Angstrom, b = 9.889(5) Angstrom, c = 19.533(7) Angstrom, beta = 109.95(3)degrees, Z = 4, V = 2926(2) Angstrom(3). Compound 8: P2(1)/n, a = 15.863(9) Angstrom, b = 16.025(7) Angstrom, c = 8.411(3) Angstrom, b = 90.082(4)degrees, Z = 4, V = 2138(2) Angstrom(3). Compound 9: P2(1)/n, a = 8.750(2) Angstrom, b = 9.526(1) Angstrom, c = 11.732(2) Angstrom,beta = 110.33(1)degrees, Z = 4, V = 917.0(3) Angstrom(3). Compound 10: Cc, a = 15.080(9) Angstrom, b = 15.747(9) Angstrom, c = 10.776(4) Angstrom,beta = 91.26(7)degrees, Z = 4, V = 2559(2) Angstrom(3). Compound 11: Aba2, a = 19.684(10) Angstrom, b = 7.869(10) Angstrom, c = 14.408(6) Angstrom, Z = 4, V = 2232(4) Angstrom(3).

  DOI：

  10.1021/om00006a032