Porphin-d2 | 57991-44-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: Porphin-d2
• 英文别名: Porphine-d2
• CAS: 57991-44-3
• 化学式: C₂₀H₁₄N₄
• 分子量: 312.342
• InChiKey: RKCAIXNGYQCCAL-WVCOHVTCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.66
• 重原子数：
  24.0
• 可旋转键数：
  0.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  57.36
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  porphyrin 在 氘代氯仿 、 氘代甲醇 作用下， 反应 168.0h， 生成 Porphin-d2
  参考文献：
  名称：

  Proton NMR study on the molecular dynamics of solid porphine-d2

  摘要：

  H-1 pulsed NMR techniques were used to investigate the solid-state dynamics of porphine molecules in which the central protons have been replaced by deuterons. Changes observed in the line width of the H-1 NMR signal suggest that, as happened to be thc case with the fully protonated derivative, molecules of deuterated porphine rotate in the crystal. Variable-temperature measurements of the proton relaxation times in the rotating frame provided the activation parameters for this motion, which were found to be slightly higher than those observed for the nondeuterated compound. This effect can be related to a combined motion that has been proposed for reconciling the CPMAS NMR and the X-ray results available for porphine, according to which the solid-state tautomerism of the central hydrogens might produce a reorientation of the molecules in thc crystals about their main molecular axes. Upon replacement of the central protons by deuterons this model predicts that kinetic isotope effects known to characterize the N-H tautomerism of porphyrins will slow the rates of macrocycle reorientations in thc crystal, a dynamic behavior which is reflected in the experimental results.

  DOI：

  10.1021/j100191a007