cis-[RuCl(CH3CN)(1,4,7,10-tetrathiacyclododecane)]PF6 | 252889-33-1

• 英文名称: cis-[RuCl(CH3CN)(1,4,7,10-tetrathiacyclododecane)]PF6
• 英文别名: cis-[Ru([12]aneS4)(CH3CN)Cl][PF6]
• CAS: 252889-33-1
• 化学式: C₁₀H₁₉ClNRuS₄*F₆P
• 分子量: 563.019
• InChiKey: INFQSPUTJQWXAJ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：
  None
• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  ammonium hexafluorophosphate 、 cis-[Ru([12]aneS4)(dmso)Cl]Cl 以 乙腈 为溶剂， 以23%的产率得到cis-[RuCl(CH3CN)(1,4,7,10-tetrathiacyclododecane)]PF6
  参考文献：
  名称：

  Synthesis and structural characterisation of new RuII[12]aneS4 complexes with polypyridylic and related ligands

  摘要：

  顺式-[Ru(dmso)Cl2]（dmso=二甲基亚砜）与大环 1,4,7,10- 四硫杂环十二烷（[12]aneS4）反应后，会产生阳离子[Ru([12]aneS4)(dmso)Cl]+。将 dmso 和氯配体替换为多吡啶或相关的单齿配体后，得到了一系列新的 RuII（[12]aneS4）配合物。配合物的通式为[Ru([12]aneS4)(L)]2+，其中 L= 双齿配体：这些配体包括：二吡啶基胺（dipa）；5-苯基-1,10-菲罗啉（5-phen）；1,10-菲罗啉-5,6-二酮（5,6-dione）；邻苯二胺（pda）或 4,4′-二苯基-2,2′-二吡啶基（dbp）。还制备了含有单齿配体的相关配合物 [Ru([12]aneS4)(CH3CN)Cl]+、[Ru([12]aneS4)(CH3CN)2]2+ 和 [Ru([12]aneS4)(ind)Cl)]+（ind=吲唑）。通过核磁共振、紫外/可见光和红外光谱对这些复合物进行了表征，并通过循环伏安法研究了它们的电化学行为。复合物 [Ru([12]aneS4)(dmso)Cl]Cl、[Ru([12]aneS4)(CH3CN)2][PF6]2、[Ru([12]aneS4)(CH3CN)Cl]PF6 的 X 射线单晶衍射结构、[Ru([12]aneS4)(5,6-二酮)][PF6]2-2CH3CN、[Ru([12]aneS4)(5-苯)][PF6]2 和 [Ru([12]aneS4)(ind)Cl]PF6-CH3CN 进行了测定。所有配合物都呈现出扭曲的顺式八面体环境，大环采用折叠构象。

  DOI：

  10.1039/a903117k

文献信息

• Solution and solid-state spectroscopic characterization of chloro dimethylsulfoxide polythioether ruthenium(II) complexes, complemented with DFT calculations in the gas phase
  作者：João Madureira、Teresa M. Santos

  DOI：10.1080/00958972.2013.770846

  日期：2013.3.1

  Several ruthenium(II)-chloro-dimethylsulfoxide complexes with formulae [RuCl2(DMSO)(k(3)-L-1)] or [RuCl(DMSO)(k(4)-L-2)](+), where L-1=[9]aneS(3) (2) or ttbt (5) and L-2=[12]aneS(4) (3), [14]aneS(4) (4) or [14]aneN(4) (6), have been synthesized from cis,fac-[RuCl2(S-DMSO)(3)(O-DMSO)] (1) and the respective macrocycle. They were spectroscopically characterized by FT-IR, FT-Raman, NMR, and UV/Vis. Particular attention was given to fac-[RuCl2(DMSO)(k(3)-ttbt)] (5), the first octahedral complex of ttbt, which was also studied by DFT calculations. The behavior of the complexes in coordinating solvents water, acetonitrile, and dimethylsulfoxide was studied to understand their reactivity and predict the resulting ions formed in solution. The role of the counter ion (Cl(-)vs. ) was also evaluated. The results indicate that the chosen macrocycle, the counter-ion, and the solvent have a direct impact on the chemical species formed in solution.