trans,cis,cis-[Ru(II)(AsPh3)2(N,S-2-thiopyrimidinato)2] | 1137436-03-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: trans,cis,cis-[Ru(II)(AsPh3)2(N,S-2-thiopyrimidinato)2]
• CAS: 1137436-03-3
• 化学式: C₄₄H₃₆As₂N₄RuS₂
• 分子量: 935.842
• InChiKey: MHDDTOHAHOYRBU-UHFFFAOYSA-L

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：
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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：

  trichlorobis(triphenylarsine)(methanol)ruthenium(III) 、 2-巯基嘧啶 以 乙醇 为溶剂， 以30%的产率得到trans,cis,cis-[Ru(II)(AsPh3)2(N,S-2-thiopyrimidinato)2]
  参考文献：
  名称：

  Ruthenium-thiobase complexes: Synthesis, spectroscopy, density functional studies for trans,cis,cis-[RuII(AsPh3)2 (N,S-2-Thiopyrimidinato)2] and structural analysis of selected weak C–H⋯N and C–H⋯S interactions

  摘要：

  The reaction of trans-[Ru-III(AsPh3)(2)Cl-3(CH3OH)] (green powder) with 2-thiopyrimidine-1,3, HTPYM, in ethanol, produced red crystals of trans,cis,cis-[Ru-II(AsPh3)(2)((N,S) under bar -2-thiopyrimidinato)(2)]. The compound has two TPYM- chelating anions in the equatorial plane, whereas the As atoms occupy the apical positions. It is stable in the solid state but the yellow chloroform solutions turn to green quickly in air atmosphere. The Ru-As, Ru-S and Ru-N bond distances average 2.432(1), 2.440(2) and 2.078(6) angstrom, respectively. The AsPh3 ligands assume a semi-trefoil C-1 arrangement and have C-H center dot center dot center dot S intra-molecular hydrogen bond type interactions to TPYM- ligands. These latter ligands are also involved in C-H center dot center dot center dot N and C-H center dot center dot center dot S interactions that pair two thiobase ligands via an unusual way. Density functional computational studies on [Ru(AsH3)(2)((N,S) under bar -TPYM)(2)] model molecules show that the cis, cis, trans isomer is more stable than the trans, cis, cis one by some 5 kcal mol(-1). (C) 2007 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2007.07.026