| 132320-57-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 132320-57-1
• 化学式: C₂₀H₄₀Cl₂O₆RhS₄*F₆P
• 分子量: 823.574
• InChiKey: HJIAXRCNLXMPFX-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  7.79
• 重原子数：
  40.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  55.38
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  ammonium hexafluorophosphate 、 1,4,7-trioxa-10,13-dithia-cyclopentadecane 、 氯化铑(三水) 以 甲醇 为溶剂， 以91%的产率得到
  参考文献：
  名称：

  Platinum metal complexes of mixed thia/oxa ionophores. The synthesis and single-crystal X-ray structures of [Pd([15]aneS₂O₃)₂][PF₆]₂and [RuCl(PPh₃)([15]aneS₂O₃)₂]PF₆·H₂O ([15]aneS₂O₃= 1,4,7-trioxa-10,13-dithiacyclopentadecane)

  摘要：

  The synthesis and characterisation of a series of mixed thia/oxa donor macrocyclic complexes cis-[MCl2([15]aneS2O3)], [M([15]aneS2O3)2]2+ (M = Pd or Pt), [MCl2([15]aneS2O3)2]+ (M = Rh or lr), and [RuCl(PPh3)([15]aneS2O3)2]+ ([15]aneS2O3 = 1,4,7-trioxa-10, 13-dithiacyclopentadecane) are described. Reaction of MCl2 (M = Pd or Pt) with one molar equivalent of [15]aneS2O3 affords the complex cis-[MCl2([15]aneS2O3)]; addition of a second equivalent affords the bis complex cations [M([15]aneS2O3)2]2+. The complex [Pd([15]aneS2O3)2][PF6]2 crystallises in the monoclinic space group P2(1)/c, a = 10.394(4), b = 14.003(4), c = 11.675(5) angstrom, beta = 104.22(3), U = 1 647 angstrom-3, and Z = 2. The single-crystal X-ray structure shows the Pd(II) occupying a crystallographic inversion centre, with square-planar co-ordination by the [15]aneS2O3 ionophores through the thioether S-donors, Pd-S(1) 2.314 9(10), Pd-S(4) 2.301 7(10) angstrom. The O-donors point away from the Pd(II) to give a relatively flattened complex. Reaction of MCl3.3H2O (M = Rh or lr) with two molar equivalents of [15]aneS2O3 affords the complex cations [MCl2([15]aneS2O3)2]+. Treatment of [RuCl2(PPh3)3] with two molar equivalents of [15]aneS2O3 gives the complex cation [RuCl(PPh3)([15]aneS2O3)2]+. The complex [RuCl(PPh3) ([15]aneS2O3)2]PF6.H2O crystallises in the orthorhombic space group Pbcn, a = 19.252 6(14), b = 25.968(3), c = 18.903 3(23) angstrom, U = 9 451 angstrom3, and Z = 8. The single-crystal X-ray structure shows octahedral co-ordination at Ru(II) with the Cl- and PPh3 ligands mutually trans, Ru-Cl 2.458(3), Ru-P 2.319(3) angstrom. The [15]aneS2O3 ligands are bound exocyclically to Ru(II) via four thioether S-donors, Ru-S 2.390(3), 2.394(3), 2.395(3), 2.405(3) angstrom. The O-donors of [15]aneS2O3 are not bound to the metal centre but, unlike the complex [Pd([15]aneS2O3)2]2+, are directed towards the face occupied by the Cl-ligand and away from the sterically bulky PPh3 ligand. The [15]aneS2O3 ligands in [RuCl-(PPh3)([15]aneS2O3)2]+ therefore form a cavity at one face of the metal center in which the co-ordinated Cl-ligand sits.

  DOI：

  10.1039/dt9900003849