bis(N,N-dimethylthioformamide)mercury(II) iodide | 63544-31-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: bis(N,N-dimethylthioformamide)mercury(II) iodide
• CAS: 63544-31-0
• 化学式: C₆H₁₄HgI₂N₂S₂
• 分子量: 632.722
• InChiKey: WOFGWZFOHPLYRI-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.98
• 重原子数：
  13.0
• 可旋转键数：
  4.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  6.48
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  N,N-二甲基硫代甲酰胺 、 mercury(II) iodide 以 further solvent(s) 为溶剂， 生成 bis(N,N-dimethylthioformamide)mercury(II) iodide
  参考文献：
  名称：

  Crystal Structure of Bis(N,N-dimethylthioformamide)mercury(II) Iodide, Bromide, and Chloride and Solvation of the Neutral Mercury(II) Halide Complexes in N,N-Dimethylthioformamide, a Resonance-Induced Hydrogen-Bonding Solvent and Ligand

  摘要：

  The isostructural solvated mercury(II) halides HgI2(SCHN(CH3)(2))(2), HgBr2(SCHN(CH3)(2))(2), and HgCl2(SCHN(CH3)(2))(2) are by single-crystal X-ray diffraction methods found to crystallize in the monoclinic space group P2(1)/n (No. 14) with Z = 4 and the unit cell parameters a = 9.757(1), b = 15.546(3), c = 10.416(2) Angstrom and beta = 104.47(1)degrees for the iodide, a = 9.406(2), b = 15.208(3), c = 10.226(2) Angstrom and beta = 104.66(1)degrees for the bromide, and a = 9.193(2), b = 15.094(2), c = 10.121(2) Angstrom and beta = 105.10(1)degrees for the chloride. Discrete mercury(II) complexes with pseudotetrahedral coordination are held together in layers by weak intermolecular interactions. An intramolecular hydrogen bond between one halide and the-CHS group of an N,N-dimethylthioformamide ligand makes the two mercury-halide bond lengths significantly different with 2.762(1) and 2.724(1) Angstrom for the iodide, 2.619(3) and 2.565(3) Angstrom for the bromide, and 2.509(5) and 2.452(5) Angstrom, for the chloride compound. Large-angle X-ray scattering of a saturated HgI2 solution in N,N-dimethylthioformamide shows HgI2(SCHN(CH3)(2))(2) complexes to be formed with the Hg-I bond length 2.740(8) Angstrom. The vibrational mercury-halide stretching frequencies are used to discuss correlations between bond distances and strengths. Raman and infrared vibrational spectra of N,N-dimethylthioformamide ligands in zinc, cadmium, and mercury complexes show the shifts of the C-S and C-N vibrational frequencies to be useful indicators of the metal ion-sulfur bond strength. Calorimetric measurements give strongly exothermic heats of solvation of HgI2 and HgBr2 in liquid N,N-dimethylthioformamide, -146 and -156 kJ.mol(-1), respectively. From the corresponding heat of solvation of HgI2 and HgBr2 by N,N-dimethylthioformamide in dilute benzene solution the enthalpy contribution from the resonance-induced C-H ... S hydrogen bonding in liquid N,N-dimethylthioformamide is estimated to be about 12 kJ.mol(-1). The overall stability constants for the addition of N,N-dimethylthioformamide Ligands to HgX2 in benzene solution are determined to be beta(1) = (2.9 +/- 0.8) x 10(4) and (8.2 +/- 1.0) x 10(4) mol(-1).dm(3) and beta(2) = (1.4 +/- 0.4) x 10(7) and (3.6 +/- 1.2) x 10(7) mol(-2).dm(6) for X = I and Br, respectively.

  DOI：

  10.1021/ic970330t