cis-[Co(NH3)4(ONO)2]Cl | 74587-44-3

• 英文名称: cis-[Co(NH3)4(ONO)2]Cl
• 英文别名: azane;cobalt(3+);chloride;dinitrite
• CAS: 74587-44-3
• 化学式: Cl*CoH₁₂N₆O₄
• 分子量: 254.579
• InChiKey: DMCPHCNYVZUOFY-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -1.85
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  109
• 氢给体数：
  4
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  cis-[Co(NH₃)₄(ONO)₂]NO₃^- 、 氯化铵 生成 cis-[Co(NH3)4(ONO)2]Cl
  参考文献：
  名称：

  Thermoanalytical study of linkage isomerism in coordination compounds. Part 5: A DSC and DFT study on the linkage isomerization of the dinitrito and dinitro isomers of cis-tetraamminecobalt(III) complexes

  摘要：

  The solid-state linkage isomerization of cis-[Co(NH3)(4)(NO2)(2)]X (dinitro) and cis-[Co(NH3)(4)(ONO)(2)]X (dinitrito) (X = Cl-, NO3-, ClO4-) was investigated by differential scanning calorimetry (DSC). All three salts of the dinitrito isomer show an exothermic peak associated with linkage isomerization, while only the chloride salt of the dinitro isomer exhibits an endothermic DSC peak. The results imply that the chloride salts of both isomers are metastable at ambient temperature and can convert to a stable equilibrium mixture of both isomers at elevated temperatures, but the NO3- and ClO4- salts of the dinitro isomer are in stable state even at high temperatures. The DSC peak temperature and the enthalpy changes of the dinitrito to dinitro isomerization depend upon the nature of counterion as follows: NO3- < Cl (-) < ClO4-. The stepwise enthalpy changes of the linkage isomerization of the dinitro (only for the Cl- salt) and dinitrito complexes were obtained through mathematical resolution of the observed peak into two peaks, assuming a two-stage reversible isomerization for the a- salt and a similar irreversible process for the NO3- and ClO4- salts. The nature of the counterion has little effect on the kinetics of the linkage isomerization. The electronic structures and transition states of the linkage isomers were optimized by OFT and their electronic spectra calculated by TDDFT/PCM methods. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.08.061