Cr(acetato)(tetraphenylporphyrinato)(ethanol) | 351182-61-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Cr(acetato)(tetraphenylporphyrinato)(ethanol)
• CAS: 351182-61-1
• 化学式: C₄₈H₃₇CrN₄O₃
• 分子量: 769.843
• InChiKey: QRUXWYRDBLVZLQ-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：
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• 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：

  N-甲基咪唑 、 Cr(acetato)(tetraphenylporphyrinato)(ethanol) 以 乙醇 为溶剂， 生成 Cr(acetato)(tetraphenylporphyrinato)(1-methylimidazole)
  参考文献：
  名称：

  Coordination of aza heterocycles with macroheterocyclic metal complexes in amphiprotic media: III. Kinetics and mechanism of inner-sphere ligand exchange in (tetraphenylporphyrinato)chromium(III)

  摘要：

  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.

  DOI：

  10.1134/s1070363207060229

文献信息

• Kinetics and mechanism of ligands substitution in the chromium(III) complex of tetraphenylporphin
  作者：Vladimir A. Burmistrov、Irina P. Trifonova、Alexandr V. Zakharov、Oscar I. Koifman

  DOI：10.1142/s108842461350079x

  日期：2013.11

  derivatives by (X)CrTPP in amphiprotic media was studied. The reaction includes two stages: consecutive substitution of the two alcohols molecules, first in the outer coordination sphere, and then in the inner sphere. For the reaction of the intrasphere substitution the solvolytic associative-dissociative mechanism has been found. The molecule of (chloro)chromium(III) porphyrin and its derivatives have been

  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。