(2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphyrinato)nickel(II) | 133776-83-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: (2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphyrinato)nickel(II)
• 英文别名: nickel(II) 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphyrin；Ni(2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphinate)；nickel(II) octaethyltetraphenylporphyrin；nickel(II)-octaethyltetraphenylporphyrin；Ni^III(2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphyrin)；Ni^II(OETPP)
• CAS: 133776-83-7
• 化学式: C₆₀H₆₀N₄Ni
• 分子量: 895.853
• InChiKey: ZOPQECHKYJRJEV-MAABPPICSA-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：

  (2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphyrinato)nickel(II) 在 silver perchlorate 作用下， 以 二氯甲烷 为溶剂， 生成 [Ni(2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphyrin)](.+)
  参考文献：
  名称：

  在空间受阻的八乙基四苯基卟啉中占据最高分子轨道的金属依赖性。

  摘要：

  报告了镍（II）和铜（II）2,3,7,8,12,13,17,18-八乙基-5,10,15,20-四苯基卟啉（MOETPP）阳离子自由基的共振拉曼光谱（RR）为了研究取代基图案和面外畸变对卟啉前沿轨道特征的影响。同位素频移（（13）C（m），（15）N，d（20））用于确保RR频段的分配。发现最高占据分子轨道在CuOETPP（+）和NiOETPP（+）之间从a（2u）切换到a（1u），这由（1）CβCβ拉伸模式的相反位移证明， nu（2）和（2）与NiOETPP（+）中的乙基模式相比，CuOETPP（+）中的苯基模式选择性增强。但是，nu（2）位移小于NiOEP（+）（A（1u））或CuTPP（+）（A（2u））中的位移，表明在OETPP（+）自由基中，A（1u）和A（2u）态的混合更大。OETPP（+）中的大量混合与两种状态之间的较小能隙以及面外失真一致。主要的混合机理是键交替（A（2g

  DOI：

  10.1021/ic960774+
• 作为产物：
  描述：

  nickel diacetate 、 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphyrin 以 甲醇 、 氯仿 、 溶剂黄146 为溶剂， 生成 (2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphyrinato)nickel(II)
  参考文献：
  名称：

  Relationships between structural parameters and Raman frequencies for some planar and nonplanar nickel(II) porphyrins

  摘要：

  Molecular mechanics calculations, based on a force field derived from a previously published normal coordinate analysis for NiOEP (1) and the X-ray structure of NiOEP B triclinic form, have been used to predict the structures of NiTPP (2), NiP(3), and several recently synthesized nickel porphyrins which bear alkyl or phenyl groups at all 12 peripheral positions (4-10). These calculations predict that porphyrins 4 (NiOMTPP),5 (NiOETPP), 6 (NiOPTPP), 7 (NiDPP),9 (NiTC6TPP), and 10 (NiTC7TPP) adopt a saddle conformation with varying degrees of nonplanarity of the macrocycle. To evaluate the accuracy of these calculations, a single-crystal X-ray structure of the porphyrin with the most nonplanar calculated structure (NiOPTPP) was determined. The agreement between observed and calculated structures is good, both in terms of the general molecular conformation and more subtle structural differences such as a decrease in core size and increase in the C-alpha-NC-alpha bond angle compared to planar nickel porphyrins. The structural parameters obtained from these calculations were then used to investigate the relationship between core size and the frequency of the structure-sensitive Raman lines (nu-4, nu-3, nu-2, and nu-19). The linear relationship between core size and Raman frequency has a positive slope, in contrast to the negative slope exhibited by the usual core size-Raman frequency relationship. Thus it is not the core size that determines the frequencies of the structure-sensitive Raman lines. On the other hand, the linear correlation between the C-alpha-NC-alpha angle and Raman frequency has a negative slope for both the nickel porphyrins used in this study and the metalloporphyrins of the conventional core-size relationship, suggesting a more direct relationship between this angle and the marker line frequencies.

  DOI：

  10.1021/ja00011a004

文献信息

• The characterization of the saddle shaped nickel(<scp>iii</scp>) porphyrin radical cation: an explicative NMR model for a ferromagnetically coupled metallo-porphyrin radical
  作者：Ru-Jen Cheng、Chiao-Han Ting、Ten-Chih Chao、Tzu-Hsien Tseng、Peter P.-Y. Chen

  DOI：10.1039/c4cc06993e

  日期：——

  Ni(iii)(OETPP˙)(Br)₂ is the first Ni(iii) porphyrin radical cation with structural and ¹H and ¹³C paramagnetic NMR data for porphyrinate systems.

  Ni(iii)(OETPP˙)(Br)₂是具有结构和¹H和¹³C顺磁共振核磁共振数据的第一个Ni(iii)卟啉自由基阳离子的卟啉配位体系。
• Ligand-Bridged Heterobimetallic Polymers:  Silver(I)−Benzothiadiazole−Nickel Porphyrin Cation−Benzothiadiazole Arrays
  作者：M. W. Renner、K. M. Barkigia、D. Melamed、K. M. Smith、J. Fajer

  DOI：10.1021/ic960673b

  日期：1996.1.1