| 905731-01-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• CAS: 905731-01-3
• 化学式: C₆₈H₇₄N₆O₂Si₂Zn
• 分子量: 1128.94
• InChiKey: LBFIOLFWQIHOBE-NMTBKEAFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  在 (C₄H₉)4NF 、 PbO₂ 作用下， 以 not given 为溶剂， 生成
  参考文献：
  名称：

  Electron Spin−Spin Exchange Coupling Mediated by the Porphyrin π System

  摘要：

  The syntheses and electron paramagnetic resonance (EPR) spectral characterizations of porphyrins (1-3) substituted with two radical groups bound to trans-meso positions are described. One of these compounds, 3, has been studied by variable-temperature magnetic susceptibility and has been structurally characterized. Biradical porphyrin 3 is monoclinic, space group P2(1)/n, with a = 12.239(2) angstrom, b = 17.819(3) angstrom, c = 34.445(7) angstrom, beta = 97.466(3)degrees, gamma = 90, and Z = 2. The bis(nitroxide) porphyrins 1 and 2 exhibit fluid solution EPR spectra consistent with vertical bar J vertical bar = vertical bar a vertical bar. No evidence was observed for conformational modulation of J by rotation about single bonds as shown by the lack of change of the EPR spectra as a function of temperature. The bis( semiquinone) porphyrin 3 exhibits frozen-solution EPR spectra with zero-field splitting and a Delta m(s) = 2 transition characteristic of a triplet state. The intensity of the Delta m(s) = 2 transition of 3 was measured as a function of temperature, and the data fit according to a singlet-triplet model to yield J(3,solution) -75 cm(-1) (H) -2J (S) over cap (1), (S) over cap (2)). Polycrystalline samples of porphryin 3 were examined by variable-temperature magnetometry. The paramagnetic susceptibility data were fit using a modified Bleaney-Bowers equation to give J(3,solid)) -29 cm(-1) (H= -2J (S) over cap (1).(S) over cap (2)). The antiferromagnetic J values are consistent with the pi topology of the porphyrin ring.

  DOI：

  10.1021/ic060209z
• 作为产物：
  描述：

  [5,15-dibromo-10,20-diphenylporphinato]zinc(II) 、 4-trimethylsilanylethynyl-1-[N-tert-butyl-N-(tert-butyldimethylsilyloxy)amino]benzene 在 CuI 、 K₂CO₃ 、 Pd(P(C₆H₅)3)4 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 以47%的产率得到
  参考文献：
  名称：

  Electron Spin−Spin Exchange Coupling Mediated by the Porphyrin π System

  摘要：

  The syntheses and electron paramagnetic resonance (EPR) spectral characterizations of porphyrins (1-3) substituted with two radical groups bound to trans-meso positions are described. One of these compounds, 3, has been studied by variable-temperature magnetic susceptibility and has been structurally characterized. Biradical porphyrin 3 is monoclinic, space group P2(1)/n, with a = 12.239(2) angstrom, b = 17.819(3) angstrom, c = 34.445(7) angstrom, beta = 97.466(3)degrees, gamma = 90, and Z = 2. The bis(nitroxide) porphyrins 1 and 2 exhibit fluid solution EPR spectra consistent with vertical bar J vertical bar = vertical bar a vertical bar. No evidence was observed for conformational modulation of J by rotation about single bonds as shown by the lack of change of the EPR spectra as a function of temperature. The bis( semiquinone) porphyrin 3 exhibits frozen-solution EPR spectra with zero-field splitting and a Delta m(s) = 2 transition characteristic of a triplet state. The intensity of the Delta m(s) = 2 transition of 3 was measured as a function of temperature, and the data fit according to a singlet-triplet model to yield J(3,solution) -75 cm(-1) (H) -2J (S) over cap (1), (S) over cap (2)). Polycrystalline samples of porphryin 3 were examined by variable-temperature magnetometry. The paramagnetic susceptibility data were fit using a modified Bleaney-Bowers equation to give J(3,solid)) -29 cm(-1) (H= -2J (S) over cap (1).(S) over cap (2)). The antiferromagnetic J values are consistent with the pi topology of the porphyrin ring.

  DOI：

  10.1021/ic060209z