2,2'-bipyridine(1,2-benzenedithiolato)palladium(II) | 335027-40-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2,2'-bipyridine(1,2-benzenedithiolato)palladium(II)
• 英文别名: (Pd(2,2'-bipyridine)(1,2-benzenedithiolato))；(2,2'-bipyridine)(1,2-benzenedithiolate)palladium(II)；(Pd(bpy)(bdt))；Pd(2,2'-bipyridine)(1,2-benzenedithiolate)；[(2,2'-bipyridine)Pd(1,2-benzenedithiol-2H)]；[(bpy)Pd(bdt)]；Benzene-1,2-dithiolate;palladium(2+);2-pyridin-2-ylpyridine
• CAS: 335027-40-2
• 化学式: C₁₆H₁₂N₂PdS₂
• 分子量: 402.837
• InChiKey: SHMWRDWMDSHXAI-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.64
• 重原子数：
  21
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  27.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,2'-bipyridine(1,2-benzenedithiolato)palladium(II) 、 氧气 以 N,N-二甲基甲酰胺 为溶剂， 生成 (Pd(2,2'-bipyridine)(bdtO2))
  参考文献：
  名称：

  Photochemical and Chemical Oxidation of α-Dimine−Dithiolene Metal Complexes: Insight into the Role of the Metal Atom

  摘要：

  [Pd(bpy)(bdt)], 2 (bpy = 2,2'-bipyridine, bdt = 1,2-benzenedithiolate), was prepared in good yield by the reaction of bdtNa(2) with [(bpy)PdCl2] in DMSO. The analogous nickel complex, 1, was prepared in a similar reaction using MeOH/CH2Cl2 and [(bpy)NiCl2. dmf](2). Both 1 (a = 7.99'10(1) Angstrom, b = 11.4385(1) Angstrom, c = 16.1415(1) Angstrom, beta = 103.327(1)degrees, V = 1435.86(2) Angstrom (3), Z = it) and 2 (a = 8.1631(5) A, b = 11.4379(7) Angstrom, c = 16.2475(10) Angstrom, beta = 103.7010(10)degrees V = 1473.84(12) Angstrom (3), Z = 4) crystallize in the monoclinic space group P2(1)/c and are isostructural with their previously reported platinum analogue. In accord with the results observed for platinum but not nickel, photochemical oxidation of 2 in DMF provides the monosulfinate complex [Pd(bpy)(bdtO(2))], 4, along with a minor amount of the corresponding disulfinate [Pd(bpy)(bdtO(4))], 5, while chemical oxidation yields only the latter. 4 cocrystallizes with 5 in the monoclinic space group P2(1)/c (a = 8.026(3) Angstrom, b = 14.600(6) Angstrom, c = 13.371(3) Angstrom, beta = 101.80(3)degrees, V = 1533.8(9) Angstrom (3), Z = 4) as does pure 5 (a = 8.5611(9) Angstrom, b = 14.4586(15) Angstrom, c = 13.3677(14) Angstrom. beta = 108.122(2)degrees, V = 1572.6(3) Angstrom (3), Z = 4). Comparison of spectroscopic and electrochemical properties of the three complexes, [M(bpy)(bdt)], yields the following ordering for the energy of the HOMO: Pd < Ni < Pt. The observed reactivity patterns and the electronic data suggest that the "anomalous" reactivity of 1 be attributed to the greater relative flexibility of the coordination geometry for nickel(II) complexes rather than electronic differences such as the energies of the frontier orbitals.

  DOI：

  10.1021/ic000884n
• 作为产物：
  描述：

  (2,2-联吡啶)二氯钯(II) 、 disodium benzene-1,2-dithiolate 以 二甲基亚砜 为溶剂， 以66%的产率得到2,2'-bipyridine(1,2-benzenedithiolato)palladium(II)
  参考文献：
  名称：

  Photochemical and Chemical Oxidation of α-Dimine−Dithiolene Metal Complexes: Insight into the Role of the Metal Atom

  摘要：

  [Pd(bpy)(bdt)], 2 (bpy = 2,2'-bipyridine, bdt = 1,2-benzenedithiolate), was prepared in good yield by the reaction of bdtNa(2) with [(bpy)PdCl2] in DMSO. The analogous nickel complex, 1, was prepared in a similar reaction using MeOH/CH2Cl2 and [(bpy)NiCl2. dmf](2). Both 1 (a = 7.99'10(1) Angstrom, b = 11.4385(1) Angstrom, c = 16.1415(1) Angstrom, beta = 103.327(1)degrees, V = 1435.86(2) Angstrom (3), Z = it) and 2 (a = 8.1631(5) A, b = 11.4379(7) Angstrom, c = 16.2475(10) Angstrom, beta = 103.7010(10)degrees V = 1473.84(12) Angstrom (3), Z = 4) crystallize in the monoclinic space group P2(1)/c and are isostructural with their previously reported platinum analogue. In accord with the results observed for platinum but not nickel, photochemical oxidation of 2 in DMF provides the monosulfinate complex [Pd(bpy)(bdtO(2))], 4, along with a minor amount of the corresponding disulfinate [Pd(bpy)(bdtO(4))], 5, while chemical oxidation yields only the latter. 4 cocrystallizes with 5 in the monoclinic space group P2(1)/c (a = 8.026(3) Angstrom, b = 14.600(6) Angstrom, c = 13.371(3) Angstrom, beta = 101.80(3)degrees, V = 1533.8(9) Angstrom (3), Z = 4) as does pure 5 (a = 8.5611(9) Angstrom, b = 14.4586(15) Angstrom, c = 13.3677(14) Angstrom. beta = 108.122(2)degrees, V = 1572.6(3) Angstrom (3), Z = 4). Comparison of spectroscopic and electrochemical properties of the three complexes, [M(bpy)(bdt)], yields the following ordering for the energy of the HOMO: Pd < Ni < Pt. The observed reactivity patterns and the electronic data suggest that the "anomalous" reactivity of 1 be attributed to the greater relative flexibility of the coordination geometry for nickel(II) complexes rather than electronic differences such as the energies of the frontier orbitals.

  DOI：

  10.1021/ic000884n