(acetato)(imidazole)tetraphenylporphyrinatochromium(III) | 512166-04-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: (acetato)(imidazole)tetraphenylporphyrinatochromium(III)
• 英文别名: Cr(acetato)(tetraphenylporphyrinato)(imidazole)
• CAS: 512166-04-0
• 化学式: C₄₉H₃₅CrN₆O₂
• 分子量: 791.852
• InChiKey: QRAGFIVUVCTHGA-NBICUONBSA-M

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

• 作为产物：
  描述：

  (acetato)tetraphenylporphyrinatochromium(III)*EtOH*imidazole 生成 (acetato)(imidazole)tetraphenylporphyrinatochromium(III)
  参考文献：
  名称：

  四苯基卟啉三价铬配合物的配体取代动力学及机理

  摘要：

  研究了(X)CrTPP在两性介质中对咪唑衍生物的轴向配位反应。该反应包括两个阶段：两个醇分子的连续取代，首先在外配位层中，然后在内层中。对于球内取代的反应，已经发现了溶剂分解缔合-解离机制。(氯) 铬 (III) 卟啉分子及其衍生物已通过密度泛函理论 (DFT) 计算利用 B3LYP 混合方法进行了研究。

  DOI：

  10.1142/s108842461350079x

文献信息

• Coordination of aza heterocycles with macroheterocyclic metal complexes in amphiprotic media: III. Kinetics and mechanism of inner-sphere ligand exchange in (tetraphenylporphyrinato)chromium(III)
  作者：I. P. Trifonova、V. A. Burmistrov、A. S. Ocheretovyi、O. I. Koifman

  DOI：10.1134/s1070363207060229

  日期：2007.6

  Inner-sphere replacement of alcohols by imidazole and its derivatives in the complex (acetato)-(tetraphenylporphyrinato)chromium(III) was studied by electronic absorption spectroscopy. The rate constants and activation parameters of the process were calculated. The entering ligand structure was shown to affect the reaction rate, while the alcohol nature (departing ligand) does not influence the kinetic parameters of the process to an appreciable extent. Regression analysis revealed participation of imidazole and ethanol in the rate-determining stages. The kinetic equation for the inner-sphere axial substitution implies interaction of a free alcohol molecule with that coordinated to chromium, followed by replacement of the associate by the heteroring. Mathematical processing of the kinetic data in terms of the proposed solvolytic association-dissociation mechanism gave the rate constants for particular stages of the process and showed an extremal relation between the rate constant and composition of the solvent.
• ——
  作者：S. V. Zaitseva、S. A. Zdanovich、O. A. Golubchikov

  DOI：10.1023/a:1021630228084

  日期：——

  Stable chromium complex (AcO)CrTPP was synthesized through the reaction of meso-tetraphenylporphine with chromium(HI) acetate in boiling phenol. Coordination properties of chromium porphyrin in reaction with imidazole and pyridine in o-xylene were studied by electronic absorption spectroscopy and computer modeling. A single-electron oxidation of chromium(III) complex was found to be affected by peroxide compounds. The stability of an extra complex depends on the basic properties of the extra ligand and oxidation number of the central metal atom. The complex stability correlates with the calculated energy of formation of the metal-extra ligand bond. The geometrical structure and energy parameters of hexacoordinated chromium porphyrins were calculated using the quantum-chemical method. The effect of the cis and trans position of ligands in the composition of a macrocyclic compound was established to be significant only in the extra complexes (AcO)CrTPP.
• Tipugina; Lomova, Russian Journal of Physical Chemistry, 2002, vol. 76, # 4, p. 567 - 571
  作者：Tipugina、Lomova

  DOI：——

  日期：——