trans,fac-[Ru(II)Cl(N,N-bis(2-pyridylmethyl)ethylamine)(DMSO)2]Cl | 1000868-29-0

• 英文名称: trans,fac-[Ru(II)Cl(N,N-bis(2-pyridylmethyl)ethylamine)(DMSO)2]Cl
• CAS: 1000868-29-0
• 化学式: C₁₈H₂₉ClN₃O₂RuS₂*Cl
• 分子量: 555.555
• InChiKey: DQANKWHVBZLYJQ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  trans,mer-[Ru(II)Cl₂(N,N-bis(2-pyridylmethyl)ethylamine)(DMSO)] 、 二甲基亚砜 以 丙醇 为溶剂， 以69%的产率得到trans,fac-[Ru(II)Cl(N,N-bis(2-pyridylmethyl)ethylamine)(DMSO)2]Cl
  参考文献：
  名称：

  Mechanistic Insights into the Chemistry of Ru(II) Complexes Containing Cl and DMSO Ligands

  摘要：

  Two new isomers trans,mer-[(RuCl2)-Cl-II(bpea)(DMSO)], 2a, and cis,fac-[(RuCl2)-Cl-II(bpea)(DMSO)], 2b, (bpea = N,N-bis-(2-pyridylmethyl)ethylamine), as well as the bis-DMSO complex trans, fac-[(RuCl)-Cl-II(bpea) (DMSO)(2)]Cl, 3, have been synthesized and characterized by cyclic voltammetry and UV-vis and 1D and 2D NMR spectroscopy in solution. Their solid-state structure has also been solved by means of single-crystal X-ray diffraction analysis. All the three complexes display a ruthenium metal center possessing a distorted-octahedral type of coordination, where the bpea ligand is coordinated in a meridional fashion in 2a and in a facial fashion in 2b and 3. The isomer 2a is the kinetically favored and thus can be thermally converted into 2b, that is the thermodynamically favored one. A thorough kinetic analysis strongly points toward a dissociative mechanism, where in the first step a chloro ligand is removed from the metal coordination sphere, followed by a geometric rearrangement before the chloro, ligand coordinates again, generating the final complex. DFT calculations agree with the experimental data for the proposed mechanism and allow us to further characterize the mechanism of the 2a -> 2b rearrangement by obtaining the intermediates and transition state.

  DOI：

  10.1021/ic701421w