[(1,10-phenanthroline)Zn(1,2-ditiosquarate)] | 166897-90-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: [(1,10-phenanthroline)Zn(1,2-ditiosquarate)]
• CAS: 166897-90-1
• 化学式: C₁₆H₈N₂O₂S₂Zn
• 分子量: 389.774
• InChiKey: XGEMAQGMACTVIS-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  1.87
• 重原子数：
  23.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  59.92
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  1,10-菲罗啉 以 乙醇 、 水 为溶剂， 生成 [(1,10-phenanthroline)Zn(1,2-ditiosquarate)]
  参考文献：
  名称：

  1,10-Phenanthroline-dithiolate mixed ligand transition metal complexes. Synthesis, characterization and EPR spectroscopy

  摘要：

  A series of new N(2)S(2) mixed ligand transition metal complexes, where N(2) is phenanthroline and S(2) is 1,2-dithiooxalate (dto) or 1,2-dithiosquarate (dtsq), has been synthesized and characterized. IR spectra reveal that the 1,2-dithiolate ligands are coordinated via the sulfur atoms forming a N(2)S(2) coordination sphere. The copper(II) complex [Cu(phen)(dto)] was studied by EPR spectroscopy as a diamagnetically diluted powder. The diamagnetic dilution resulted from doping of the copper complex into the isostructural host lattice of the nickel complex [Ni(phen)(dto)]. The electronic situation in the frontier orbitals of the copper complex calculated from the experimental data is compared to the results of EHT and DFT calculations. Furthermore, one side product, chlorobis(1,10-phenanthroline)copper(I) ethanol solvate hydrate [(phen)(2)CuCl]center dot C(2)H(5)OH center dot H(2)O, was formed by a reduction process and characterized by X-ray diffraction. In the crystal packing one-dimensional columns of dimers are formed, stabilized by significant pi-pi interactions. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.01.021

文献信息

• Synthesis and characterization of luminescent mixed ligand zinc(II) complexes containing a novel dithiol ligand
  作者：P.J. Gronlund、J.A. Burt、W.F. Wacholtz

  DOI：10.1016/0020-1693(95)04470-t

  日期：1995.6

  of mixed ligand zinc(II) complexes containing the uncommon dithiol ligand dithiosquarate (dtsq) and having the formula Zn(dtsq)(N-N), where N-N is 2,2′-biquinoline (biq), 1,10-phenanthroline (phen) and 1,4-diphenyl-2,9-dimethyl-1,10-phenanthroline (bathocuproine or batho), have been synthesized. The crystal structure of Zn(dtsq)(batho) has been determined by X-ray crystallography. This complex crystallizes

  一系列含有不常见的二硫醇配体二硫代方酸（dtsq）并具有式Zn（dtsq）（NN）的混合配体锌（II）配合物，其中NN是2,2'-联喹啉（biq），1,10-菲咯啉（ phen）和1,4-二苯基-2,9-二甲基-1,10-菲咯啉（bathocuproine或batho）。Zn（dtsq）（batho）的晶体结构已通过X射线晶体学确定。该复合物在单斜空间群P21 / n中结晶，其中a = 10.840（4），b = 17.630（7），c = 15.826（6）A，β= 101.23（2）°，V = 2967（2）A3和Z =4。对于3406观察到的反射，所有非氢原子的最终细化收敛于R = 0.052和Rw = 0.075。晶体结构表明单核络合物在锌原子周围具有扭曲的四面体几何形状，并且具有一个溶剂化氢乙醇，与dtsq配体上的一个氧键合。Zn（dtsq）（phen）和Zn（dtsq）（bat