2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylphorphyrin Cu(II) complex | 146343-94-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylphorphyrin Cu(II) complex
• 英文别名: (2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphyrinato)copper(II)；[Cu(OETPP)]
• CAS: 146343-94-4
• 化学式: C₆₀H₆₀CuN₄
• 分子量: 900.709
• InChiKey: VSPZPFPGPZJFHV-KCVIGMLFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.95
• 重原子数：
  65.0
• 可旋转键数：
  12.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  53.98
• 氢给体数：
  0.0
• 氢受体数：
  2.0

文献信息

• The effect of chemical modification of the macrocycle on the complex formation between porphyrins and metal salts in organic solvents
  作者：O. V. Maltceva、N. Zh. Mamardashvili

  DOI：10.1134/s1070363217060123

  日期：2017.6

  The complex formation of β-octaethylporphyrin, β-octaethyl-meso-monophenylporphyrin, β-octaethyl-meso-tetraphenylporphyrin, meso-diphenylporphyrin, meso-triphenylporphyrin, and meso-tetraphenylporphyrin with Zn(II), Cu(II), Co(II), and Mn(II) acetates and chlorides in dimethylformamide, dimethylsulfoxide, pyridine, acetic acid, and a chloroform–methanol 1 : 1 mixture has been studied by means of spectrophotometry

  复合物的形成β-八乙基卟啉，β-octaethyl-的内消旋-monophenylporphyrin，β-octaethyl-内消旋-tetraphenylporphyrin，内消旋-diphenylporphyrin，内消旋-triphenylporphyrin和内消旋-四苯基卟啉用Zn（II），铜（II），钴（II ），通过分光光度法研究了二甲基甲酰胺，二甲基亚砜，吡啶，乙酸和氯仿-甲醇1：1混合物中的乙酸锰和氯化锰（II）。所观察到的规定与不同复杂性的卟啉中NH键的化学反应性概念一致。
• Metal Dependence of the Highest Occupied Molecular Orbital in Sterically Hindered Octaethyltetraphenylporphyrins
  作者：Sharon A. Sibilia、Songzhou Hu、Christine Piffat、Dan Melamed、Thomas G. Spiro

  DOI：10.1021/ic960774+

  日期：1997.3.1

  Resonance Raman (RR) spectra are reported for nickel(II) and copper(II) 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphyrin (MOETPP) cation radicals in order to examine the influence of the substituent pattern and of out-of-plane distortions on the character of the porphyrin frontier orbitals. Isotopic frequency shifts ((13)C(m), (15)N, d(20)) were used to secure assignments of the RR bands

  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
• Porphyrin models of natural catalases
  作者：T. N. Lomova、M. E. Klyueva、M. V. Klyuev、O. V. Kosareva

  DOI：10.1007/s11172-007-0112-2

  日期：2007.4

  The kinetics of H2O2 decomposition in the presence of copper complexes with porphyrins, whose structure is regularly changed, was studied by the volumetric method. The ion-molecular mechanism of the reaction was proposed on the basis of spectrophotometric analysis of the intermediates. The use of these complexes as simple models of natural catalases was shown to be promising.

  采用容量法研究了在卟啉铜络合物存在下 H2O2 的分解动力学。根据对中间产物的分光光度分析，提出了反应的离子-分子机理。结果表明，将这些络合物作为天然过氧化氢酶的简单模型是很有前途的。
• ——
  作者：E. M. Kuvshinova、D. L. Kuz'min、N. S. Dudkina、S. G. Pukhovskaya、A. S. Semeikin、O. A. Golubchikov

  DOI：10.1023/a:1015322118490

  日期：——

  The dissociation kinetics of the cobalt and copper complexes with octaethylporphyrin, its 5-phenyl, 5,15-diphenyl, and 5,10,15,20-tetraphenyl derivatives, and dodecaphenylporphyrin in acetic acid with small additions of trifluoroacetic acid were studied. In this series of complexes, the steric distortion of the tetrapyrrole macrocycle sequentially increases, which results in a regular decrease in the kinetic stability of the metal porphyrins: The dissociation rate increases by three orders of magnitude.
• ——
  作者：E. M. Kuvshinova、D. L. Kuz'min、S. G. Pukhovskaya、A. S. Semeikin、O. A. Golubchikov

  DOI：10.1023/a:1025673427341

  日期：——

  Octaethyl-, 5-phenyloctaethyl-, 5,15-diphenyloctaethyl-, 5,10,15,20-tetraphenyloctaethyl, and dodecaphenylporphyrins were prepared, and their geometries were optimized by the method of molecular mechanics. The deformation of the porphyrin macroring grows as the number of phenyl groups is increased. The dissociation kinetics of the manganese, cobalt, and copper complexes of the porphyrins in solutions of sulfuric acid in acetic acid were studied. The kinetic parameters of the dissociation of metal porphyrins were analyzed in relation to the porphyrin structure and nature of the metal.