bis(μ-4-methylpiperidinecarbodithioato-κ2 S:S')bis[(4-methylpiperidinecarbodithioato-S:S')zinc(II)] | 897922-29-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: bis(μ-4-methylpiperidinecarbodithioato-κ2 S:S')bis[(4-methylpiperidinecarbodithioato-S:S')zinc(II)]
• 英文别名: dizinc;4-methylpiperidine-1-carbodithioate
• CAS: 897922-29-1
• 化学式: C₂₈H₄₈N₄S₈Zn₂
• 分子量: 828.024
• InChiKey: VHFJCWXRMSLZGI-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  42
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  145
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  吡啶 、 bis(μ-4-methylpiperidinecarbodithioato-κ2 S:S')bis[(4-methylpiperidinecarbodithioato-S:S')zinc(II)] 以 吡啶 为溶剂， 生成 bis(4-methylpiperidinecarbodithioato-S,S')(pyridine)zinc(II)
  参考文献：
  名称：

  Effect of position of methyl substituent in piperidinedithiocarbamate on the ZnS4N chromophore: Synthesis, spectral, valence-bond parameters and single crystal X-ray structural studies on bis(2-methylpiperidinecarbodithioato-S,S′)-(pyridine)zinc(II) and bis(4-methylpiperidinecarbodithioato-S,S′)(pyridine)zinc(II)

  摘要：

  Two Zn(II)monomethyl substituted piperidinedithiocarbamates with ZnS4N chromophores have been synthesized ([Zn(2-mpipdtc)(2)(py)] (1) and [Zn(4-mpipdtc)(2)(py)] (2) (where 2-mpipdtc = 2-methylpiperidinedithiocarbamate, 4-mpipdtc = 4-methylpiperidinedithiocarbamate and py = pyridine)) from [Zn(2-mpipdtc)(2)] and [Zn(4-mpipdtc)(2)], respectively. Their structures and properties have been characterized by IR, H-1 and C-13 NMR spectroscopy. The structures of both the complexes were determined by single crystal X-ray crystallography. IR spectra of the complexes 1 and 2 show the thioureide nu(C-N) band at 1431 and 1445 cm (1), respectively. In the case of complex 1, the thioureide nu(C-N) values are shifted to lower wave number compared to 2. This may be due to the steric effect of the ortho-methyl group in the 2-mpipdtc resulting in a decrease in the double bond character of the C-N bond. The methyl protons are more deshielded in 1 (1.28 ppm) than that found in 2 (0.98 ppm), due to deshielding decrease with increase in distance from the metal centre. The C-13 NMR peaks of the group (NCS2)-C-13 are found in both cases, at around 202 ppm, which indicates the bidentate character of the ligands. Single crystal X-ray structural analysis of 1 and 2 showed that the zinc atom is pentacoordinated with four sulfur atoms from the dithiocarbamate and one nitrogen atom from the pyridine. Both the complexes adopt a geometry which is intermediate between the tetragonal pyramid (C-4v) and trigonal bipyramid (D-3h). From the tau values, the coordination geometry of 1 and 2 is described as being 38.9% and 36.1% along the pathway of distortion from tetragonal pyramid toward trigonal bipyramid. (C) 2009 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.08.001