meso-α,β,γ,δ-(13)C-tetraphenylporphyrin | 130471-43-1

• 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: meso-α,β,γ,δ-(13)C-tetraphenylporphyrin
• CAS: 130471-43-1
• 化学式: C₄₄H₃₀N₄
• 分子量: 618.705
• InChiKey: YNHJECZULSZAQK-QIPDNALYSA-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：

  meso-α,β,γ,δ-(13)C-tetraphenylporphyrin 在 sodium hydroxide 、 氧气 作用下， 生成
  参考文献：
  名称：

  的光氧化观-tetraphenylporphyrins

  摘要：

  的光氧化内消旋-tetraphenylporphyrin（TPP）二价阴离子的甲醇，得到紫色苯甲酰bilinone（图5b）通过加入单线态氧，然后通过开环和加入甲醇的; 分别通过添加水或乙醇可以形成类似的产物（5a）和（5c）。水加合物（5a）以前是由其他工作人员从TPP的金属衍生物的光氧化，TPP的铈（IV）或th（III）氧化或通过亚硝酸盐处理TPP的阳离子自由基而获得的，但是分配了不同的结构。我们的新结构（5）是根据详细的NMR和质谱研究推论得出的，包括去耦和NOE测量以及低线电流下的场解吸质谱; 结构（5a）和（5b）中存在介孔碳原子已经由介孔的13 C-标记的颜料的13 C NMR光谱表明。这些分配的确认已经通过内消旋-四（4-甲氧基苯基）卟啉的光氧化以及所得到的胆甾酮（7a）和（7b）的进一步光谱研究提供，包括NOE和13 C- 1 H位移相关的NMR光谱。 。

  DOI：

  10.1039/p19900001937
• 作为产物：
  描述：

  苯甲醇-α-13C 在 manganese(IV) oxide 、 苯甲醇 作用下， 以 正己烷 、 丙酸 为溶剂， 生成 meso-α,β,γ,δ-(13)C-tetraphenylporphyrin
  参考文献：
  名称：

  的光氧化观-tetraphenylporphyrins

  摘要：

  的光氧化内消旋-tetraphenylporphyrin（TPP）二价阴离子的甲醇，得到紫色苯甲酰bilinone（图5b）通过加入单线态氧，然后通过开环和加入甲醇的; 分别通过添加水或乙醇可以形成类似的产物（5a）和（5c）。水加合物（5a）以前是由其他工作人员从TPP的金属衍生物的光氧化，TPP的铈（IV）或th（III）氧化或通过亚硝酸盐处理TPP的阳离子自由基而获得的，但是分配了不同的结构。我们的新结构（5）是根据详细的NMR和质谱研究推论得出的，包括去耦和NOE测量以及低线电流下的场解吸质谱; 结构（5a）和（5b）中存在介孔碳原子已经由介孔的13 C-标记的颜料的13 C NMR光谱表明。这些分配的确认已经通过内消旋-四（4-甲氧基苯基）卟啉的光氧化以及所得到的胆甾酮（7a）和（7b）的进一步光谱研究提供，包括NOE和13 C- 1 H位移相关的NMR光谱。 。

  DOI：

  10.1039/p19900001937

文献信息

• Resonance Raman spectra of the triplet state of free-base tetraphenylporphyrin and six of its isotopomers
  作者：Steven E. J. Bell、Ala H. R. Al-Obaidi、Martin J. N. Hegarty、John J. McGarvey、Ronald E. Hester

  DOI：10.1021/j100012a015

  日期：1995.3

  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.
• Consistent porphyrin force field. 1. Normal-mode analysis for nickel porphine and nickel tetraphenylporphine from resonance Raman and infrared spectra and isotope shifts
  作者：Xiao Yuan. Li、Roman S. Czernuszewicz、James R. Kincaid、Y. Oliver. Su、Thomas G. Spiro

  DOI：10.1021/j100364a007

  日期：1990.1
• CAVALEIRO, JOSE A. S.;NEVES, MARIA G. P. S.;HEWLINS, MICHAEL J. E.;JACKSO+, J. CHEM. SOC. PERKIN TRANS. PT 1,(1990) N, C. 1937-1943
  作者：CAVALEIRO, JOSE A. S.、NEVES, MARIA G. P. S.、HEWLINS, MICHAEL J. E.、JACKSO+

  DOI：——

  日期：——
• Lin, Ching-Yao; Spiro, Thomas G., Inorganic Chemistry, <hi>1996</hi>, vol. 35, # 18, p. 5237 - 5243
  作者：Lin, Ching-Yao、Spiro, Thomas G.

  DOI：——

  日期：——