[Ni(tris(2-aminoethyl)amine)(1,3-dithiosquarate)(H2O)] | 176648-10-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: [Ni(tris(2-aminoethyl)amine)(1,3-dithiosquarate)(H2O)]
• 英文别名: N',N'-bis(2-aminoethyl)ethane-1,2-diamine;nickel(2+);3-oxo-4-sulfanylidene-2-sulfidocyclobuten-1-olate;hydrate
• CAS: 176648-10-5
• 化学式: C₁₀H₂₀N₄NiO₃S₂
• 分子量: 367.116
• InChiKey: YBWPZOOVRAWCRP-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -3.03
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  156
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  nickel(II) nitrate hexahydrate 、 三(2-氨基乙基)胺 、 potassium 1,3-dithiosquarate dihydrate 、 Ni(tren)(NO₃)₂ 以 水 为溶剂， 生成 [Ni(tris(2-aminoethyl)amine)(1,3-dithiosquarate)(H2O)]
  参考文献：
  名称：

  Coordination Modes of the 1,3-Dithiosquarate (1,3-dtsq) Ligand. Syntheses, Crystal Structures, and Magnetic Properties of [Ni(tren)(1,3-dtsq)(H₂O)] and [Ni₂(tren)₂(1,3-dtsq)](ClO₄)₂ [tren = Tris(2-aminoethyl)amine]

  摘要：

  The first X-ray crystallographic stucture determinations of metal complexes of the 1,3-dithiosquarate (1,3-dtsq, dianion of 3-hydroxy-4-mercapto-2-thioxo-3-cyclobuten-1-one) are reported herein. Compounds [Ni(tren)(1,3-dtsq)(H2O)] (C10H20N4NiO3S) (1) and [Ni-2(tren)(2)(1,3-dtsq)](ClO4)(2) (C16H36Cl2N8Ni2O10S2) (2) (where tren is tris(2-aminoethyl)amine) both crystallize in the monoclinic system, space group P2(1)/c, with a = 8.519(1) Angstrom, b = 13.931(1) Angstrom, c = 13.587(3) Angstrom, beta = 106.705(8)degrees, and Z = 4 for 1 and a = 8.663(1) Angstrom, b = 14.496(2) Angstrom, c = 11.617(2) Angstrom, beta = 98.135(9)degrees, and Z = 2 for 2. The structure of 1 consists of mononuclear, neutral [Ni(tren)(1,3-dtsq)(H2O)] complex units, whereas that of 2 is made up of dinuclear dithiosquarate-bridged cations, [Ni-2(tren)(2)(1,3-dtsq)](2+), and uncoordinated perchlorate anions. The nickel environment is distorted octahedral in both cases, the tren group acting as a tetradentate ligand through its four nitrogen atoms and the dithiosquarate being monodentately coordinated through one of the sulfur atoms in 1 and bridging bis-bidentate in 2. A water molecule which is hydrogen bonded to the neighboring carbonyl-oxygen atom of the dithiosquarate completes the octahedron around the metal atom in 1. The intradimer metal-metal separation in 2 is 7.096(1) Angstrom. Variable-temperature magnetic susceptibility measurements of complex 2 reveal the occurrence of a weak intramolecular antiferromagnetic coupling. The ability of the 1,3-dithiosquarate ligand to transmit electronic effects between metal ions has been analyzed through extended Huckel calculations. The theoretical influence of the position (1,2-dithiosquarate versus 1,3-dithiosquarate) and the number of sulfur (1,2,3,4-tetrathiosquarate) atoms on the exchange coupling through bis-bidentate thiosquarates is also considered.

  DOI：

  10.1021/ic951393j