tetraphenylporphyrin | 121621-80-5

• 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: tetraphenylporphyrin
• 英文别名: <2H2>-Tetraphenylporphyrin；Tetraphenylporphyrin-d2
• CAS: 121621-80-5
• 化学式: C₄₄H₃₀N₄
• 分子量: 616.733
• InChiKey: YNHJECZULSZAQK-HBNHMSKISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.32
• 重原子数：
  48.0
• 可旋转键数：
  4.0
• 环数：
  9.0
• 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

• 作为反应物：
  描述：

  、 tetraphenylporphyrin 以 重水 、 N,N-二甲基甲酰胺 为溶剂， 生成 zinc tetraphenylporphyrin
  参考文献：
  名称：

  Origin of the hydrogen-deuterium kinetic isotope effect for porphyrin metalation

  摘要：

  DOI：

  10.1021/ic50217a053
• 作为产物：
  描述：

  tetraphenylporphyrin 在 重水 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 生成 tetraphenylporphyrin
  参考文献：
  名称：

  游离碱四苯基卟啉及其六种异构体的三重态的共振拉曼光谱

  摘要：

  The resonance Raman spectra of the ground state and the lowest excited tripler state of free-base tetraphenylporphyrin and six of its isotopomers have been obtained using two-color time-resolved techniques. Ground-state spectra were recorded using low-energy 447 nm probe laser pulses, and triplet-state spectra were probed, with similar pulses, 30 ns after high-energy excitation with 532 nm pump pulses. Polarization data on both the ground and triplet states are also reported. The resonance Raman spectrum of the triplet is very different from that of the ground state but the combination of extensive isotope substitution with polarization data allows bands in the ground state to be assigned and corresponding bands in the tripler state to be located. Isotope shifts of the same bands in the S-0 and T-1 states are similar, implying that the compositions of the vibrational modes do not change significantly on excitation. Two of the strongest bands in the T-1 spectra are associated with phenyl ring substituents; these are shifted less than 5 cm(-1) between the S-0 and T-1 states so that bonding in the phenyl substituents is barely affected by excitation to the T-1 state. The changes in position of the porphyrin ring bands are larger, but still only tens of cm(-1) or less, the main changes in the spectra being due to differences in relative band intensities in the two states. The relatively small shifts in the porphyrin ring band positions which are observed show that the excitation energy is not localized on a single small region of the molecule but is delocalized over the entire porphyrin skeleton. This picture of an excited species with high chemical reactivity, but with individual bonds only slightly perturbed from the ground state, is contrasted with molecules, such as benzophenone, where excitation causes a large perturbation in the bonding within a single functional group.

  DOI：

  10.1021/j100012a015