thallium(I) O,O'-dicyclohexyl phosphorodithioate | 1240049-66-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机二硫代磷酸及其衍生物
• 英文名称: thallium(I) O,O'-dicyclohexyl phosphorodithioate
• 英文别名: thallium (i) O,O'-dicyclohexyl phosphorodithioate；dicyclohexyloxyphosphinothioylsulfanylthallium
• CAS: 1240049-66-4
• 化学式: C₁₂H₂₂O₂PS₂*Tl
• 分子量: 497.794
• InChiKey: LNPHYDAHBRUBBG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.73
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  75.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  thallium(I) nitrate 、 potassium O,O'-di(cyclohexyl)dithiophosphate 在 HNO₃ 作用下， 以 水 为溶剂， 以89%的产率得到thallium(I) O,O'-dicyclohexyl phosphorodithioate
  参考文献：
  名称：

  Synthesis, structure, and 13C and 31P CP/MAS NMR of crystalline modifications of the polynuclear thallium(I) O,O′-dicyclohexyl phosphorodithioate complex [Tl{S2P(O-cyclo-C6H11)2}] n

  摘要：

  Two crystalline modifications (Ia and Ib) of the polynuclear thallium (I) O,O'-dicyclohexyl phosphorodithioate complex [Tl{S2P(O-cyclo-C6H11)(2)}] (n) have been synthesized and characterized by CP/MAS NMR (C-13, P-31). From full P-31 CP/MAS NMR spectra, the chi(2) plots were constructed to calculate the P-31 chemical shift anisotropy P-31 - delta(aniso) = (delta(zz) - delta(iso)) and asymmetry parameters eta = (delta (yy) - delta (xx) )/(delta (zz) - delta(iso)). The data obtained for the O,O'-dicyclohexyl phosphorodithioate (Dtph) groups (in both modifications) are evidence that the P-31 chemical shift tensors are intermediate between rhombic and axially symmetric. However, whereas the rhombic component dominates for Ia, the tensor for Ib is close to axially symmetric (for delta (zz) < delta (yy) a parts per thousand delta (xx) ). The same pattern of the MAS spectra corresponding to negative delta(aniso) (delta (zz) < delta (yy) < delta (xx) ) points to a bridging or terminal/bridging coordination mode of the Dtph groups. X-ray crystallography shows that complex Ib has a polynuclear structure (of the chain polymer type). The chains are composed of alternating structurally nonequivalent noncentrosymmetric binuclear molecules [Tl-2{S2P(O-cyclo-C6H11)(2)}(2)]. All Dtph ligands have the terminal/mu(3)-bridging coordination mode.

  DOI：

  10.1134/s0036023609110138