thiourea-cyclohexane-d12-inclusion complex | 58368-61-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫代酰胺
• 英文名称: thiourea-cyclohexane-d12-inclusion complex
• 英文别名: Cyclohexane-d12 - thiourea inclusion
• CAS: 58368-61-9
• 化学式: CH₄N₂S*C₆H₁₂
• 分子量: 172.188
• InChiKey: YWSVRPIYYRFNRK-XDVLEJMRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.53
• 重原子数：
  10.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  52.04
• 氢给体数：
  2.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  全氘代环己烷 、 硫脲 以 甲醇 为溶剂， 生成 thiourea-cyclohexane-d12-inclusion complex
  参考文献：
  名称：

  Reinvestigation of the thiourea-cyclohexane inclusion compound by deuterium NMR spectroscopy

  摘要：

  Deuterium NMR measurements are reported on the thiourea-cyclohexane inclusion compound prepared from perdeuterated cyclohexane over the temperature range -180 to +60-degrees-C. Three regions are identified according to the structure of the host thiourea sublattice is monoclinic and the guest molecules. In the low-temperature region (<-144-degrees-C, phase III), the host sublattice is monoclinic and the guest molecules undergo thermally activated reorientation about their triad axis, but are otherwise fixed in the lattice. Using T1 measurements, it was found that the reorientation in this phase proceeds via 3-fold jumps obeying the rate equation k(J) (kS-1) = 1.83 X 10(13) exp(-2.51 /RT), where R is in kcal mol-1 K-1. In the intermediate-temperature region (-144-degrees-C to -117-degrees-C, phase II), the host lattice is still monoclinic but it gradually transforms into an hexagonal (rhombohedral) form. During this transformation the guest molecules continuously transform between three different species, corresponding to cyclohexane molecules in different dynamic states and apparently also different lattice sites. Finally, in the high-temperature region (> -117-degrees-C, phase I) the host lattice remains hexagonal, while the guest molecules are orientationally high disordered, although the occupy the well-defined crystallographic 32 sites of the lattice channels. Line-shape analysis of cyclohexane-d12 in this phase indicates that the guest molecules undergo fast ring inversion with kinetic equation, k (s-1) = 1.06 X 10(13) exp(-11.1/RT). The results are compared with similar results for the urea-trioxane inclusion compound, and open questions regarding the nature of the guest sublattice in these compounds are discussed.

  DOI：

  10.1021/j100154a071