cadmium trichloroacetate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: cadmium trichloroacetate
• 英文别名: cadmium(II) trichloroacetate
• 化学式: 2C₂Cl₃O₂*Cd
• 分子量: 437.17
• InChiKey: AAWLWPDNEYQJPY-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  8.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  40.13
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  cadmium trichloroacetate 、 2,3-二甲氧基苯甲醛 在 air 作用下， 以 甲醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  铼与镉：热稳定羰基镉化合物的替代结构

  摘要：

  为先前报道的新型四核羰基镉化合物[Cd(CO) 3 (C 6 H 3 Cl)] 4提供了替代描述。具体地，考虑单晶X射线衍射数据表明该化合物更好地配制成铼化合物[Re(CO) 3 (C 4 N 2 H 3 S)] 4。此外，密度泛函理论计算预测，如果存在，[Cd(CO) 3 (C 6 H 3 Cl)] 4将具有与报道的非常不同的结构。虽然众所周知，X 射线衍射可能无法可靠地区分原子序数相似的原子（例如N/C 和 Cl/S），但人们普遍认为原子序数相差很大的两个原子可能会被错误分配。Re 和 Cd (Δ Z = 27)两种不同元素的错误识别是出乎意料的，并且是结构测定的一个重要警告。

  DOI：

  10.1039/d0sc04596a
• 作为产物：
  描述：

  生成 cadmium trichloroacetate
  参考文献：
  名称：

  Syntheses, characterization and crystal structures of eight Cd(II) carboxylates containing 3,5-dimethylpyrazole

  摘要：

  Eight new complexes, namely [Cd(Hdmpz)2(L1)(2)0.5H(2)O](2) (1) (Hdmpz = 3,5-dimethylpyrazole, Ll = trichloroacetate), [Cd(Hdmpz)(2)(12)(2).H2O (2) (L2 = indole-3-acetate), Cd(Hdmpz)(2)(L3)(2) (3) (L-3 = 4-methylbenzoate), Cd(Hdmpz)(4)(L4)(2) (4) (L4 = 3-methylbenzoate), Cd(Hdmpz)(4)(L5)(2) (5) (L5 = 4-methoxybenzoate), Cd(Hdmpz)2(L6)(2) (6) (L-6 = 2-chloronicotinate), Cd(Hdmpz)(HL7)(2) (7) (HL7 = 2-hydroxy-5-(phenyldiazenyl)benzoate) and [Cd-2(Hdmpz)(6)(L8)(2)](Hdmpz)(2) (8) (L8 = o-phthalate) have been prepared by the self-assembly of Cd ions, 3,5-dimethylpyrazole and carboxylic acids at room temperature. All the complexes were characterized by elemental analysis, IR spectra, TG and single crystal X-ray diffraction analysis. The X-ray studies revealed that these complexes display mononuclear to dinudear structures, with an octahedral geometry around each cadmium ion. The 3,5-dimethylpyrazole ligand in all the compounds is coordinated only in a monodentate fashion by its neutral N group. In 2, 3 and 6, the carboxylate groups behave as chelating bidentate ligands. In 4 and 5, the carboxylate groups act as monodentate ligands. The COO- group in I is coordinated to the Cd centre in both monodentate and bridging bidentate modes. The carboxylates in 7 coordinate to the Cd centre in tridentate chelating bridging and bidentate bridging fashions, simultaneously, while in 8 there exists a tridentate bridging carboxylate ligand. Based on the X-ray crystallographic study, extensive intra- and intermolecular non-covalent interactions, such as classical hydrogen bonds, CH-CI, CH3-Cl, Cl. ...Cl, Cl...O, CH-N, CH3-N, C-H...O, CH3-O, C-H...pi, CH2...pi, CH3-pi and ir-it interactions, are analyzed. These compounds display different structures, such as a OD discrete mononuclear arrangement, sheet, 3D network, and 3D layer network. The thermal stabilities for 1-8 were examined and the results show that the complexes display good thermal stability. (c) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.02.041

文献信息

• First Report on Thermally Stable Cadmium Carbonyl Complex Containing an Interesting Chloroaryl Bridge: Isolation and Characterization
  作者：Subrata K. Dey、Shyamapada Shit、Sankar P. Dey、Samiran Mitra、K. M. Abdul Malik

  DOI：10.1246/cl.2011.810

  日期：2011.8.5

  A novel thermally stable tetranuclear cadmium carbonyl complex [Cd(CO)3(C6H3Cl)]4·2H2O has been synthesized for the first time through a green path with an overall yield of 35%. The synthetic route features a new pathway, creating the two ortho-positions with respect to the chlorine atom in the aryl rings for bridging two cadmium metal centers. The title complex has been characterized by microanalytical, infrared spectroscopic, and thermal methods while its structure has been established by single-crystal X-ray diffraction supported by 1H, 13C, and 113Cd NMR data.

  一种新型热稳定性四核羰基镉配合物[Cd(CO)3(C6H3Cl)]4-2H2O首次通过绿色途径合成，总收率达35%。该合成路线采用了一种新的途径，在芳基环中创造了与氯原子相对的两个正交位置，用于桥接两个镉金属中心。标题复合物已通过微量分析、红外光谱和热学方法进行了表征，其结构已通过单晶 X 射线衍射和 1H、13C 和 113Cd NMR 数据确定。
• Thermal investigation and stereochemical studies of some cyclic diamine complexes of nickel(II), zinc(II) and cadmium(II) in the solid state. Part V
  作者：Samiran Mitra、Langonjam Kanhai Singh

  DOI：10.1016/0040-6031(91)80288-t

  日期：1991.3

  Nickel(II), zinc(II) and cadmium(II) complexes of piperazine (pipz), and 1,4-diazacycloheptane (dach) with the composition [Ni(pipz)(TCA)2(H2O)2], [M(dach)2(TAC)2] (M = Ni or Cd), [Zn(pipz)2(TCA)2].H2O, [Zn(dach)2(TCA)2].2H2O and [Cd(pipz)2(TCA)2].2H2O (where TCA represents trichloroacetate ion) have been synthesised. Attempts to prepare N-methylpiperazine and N,N'-dimethylpiperazine complexes of all the metal ions failed. Some intermediate complexes were isolated by pyrolysis. Configurational and conformational changes have been studied by elemental analyses, IR spectra, magnetic moment measurements and thermal analyses. All the complexes and the intermediates appear to be octahedral. Activation energies (E(a)*), enthalpy (DELTA-H) and entropy changes (DELTA-S) for the dehydration and decomposition reactions of the complexes have been evaluated. The order of stability of the complexes (with respect to E(a)*) follows the trend pipz > dach. A linear correlation has been found between E(a)* and DELTA-S for the decomposition of the complexes.
• Mitra, Samiran; Kundu, Parimal; Singh, Rajkumar Bhubon, Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 1998, vol. 37, # 8, p. 743 - 746
  作者：Mitra, Samiran、Kundu, Parimal、Singh, Rajkumar Bhubon

  DOI：——

  日期：——
• Syntheses, characterization and crystal structures of eight Cd(II) carboxylates containing 3,5-dimethylpyrazole
  作者：Shou-Wen Jin、Zhang-Hui Lin、Ying Zhou、Da-Qi Wang、Gu-Qing Chen、Zuo-Yi Ji、Tian-Song Huang

  DOI：10.1016/j.poly.2014.02.041

  日期：2014.5

  Eight new complexes, namely [Cd(Hdmpz)2(L1)(2)0.5H(2)O](2) (1) (Hdmpz = 3,5-dimethylpyrazole, Ll = trichloroacetate), [Cd(Hdmpz)(2)(12)(2).H2O (2) (L2 = indole-3-acetate), Cd(Hdmpz)(2)(L3)(2) (3) (L-3 = 4-methylbenzoate), Cd(Hdmpz)(4)(L4)(2) (4) (L4 = 3-methylbenzoate), Cd(Hdmpz)(4)(L5)(2) (5) (L5 = 4-methoxybenzoate), Cd(Hdmpz)2(L6)(2) (6) (L-6 = 2-chloronicotinate), Cd(Hdmpz)(HL7)(2) (7) (HL7 = 2-hydroxy-5-(phenyldiazenyl)benzoate) and [Cd-2(Hdmpz)(6)(L8)(2)](Hdmpz)(2) (8) (L8 = o-phthalate) have been prepared by the self-assembly of Cd ions, 3,5-dimethylpyrazole and carboxylic acids at room temperature. All the complexes were characterized by elemental analysis, IR spectra, TG and single crystal X-ray diffraction analysis. The X-ray studies revealed that these complexes display mononuclear to dinudear structures, with an octahedral geometry around each cadmium ion. The 3,5-dimethylpyrazole ligand in all the compounds is coordinated only in a monodentate fashion by its neutral N group. In 2, 3 and 6, the carboxylate groups behave as chelating bidentate ligands. In 4 and 5, the carboxylate groups act as monodentate ligands. The COO- group in I is coordinated to the Cd centre in both monodentate and bridging bidentate modes. The carboxylates in 7 coordinate to the Cd centre in tridentate chelating bridging and bidentate bridging fashions, simultaneously, while in 8 there exists a tridentate bridging carboxylate ligand. Based on the X-ray crystallographic study, extensive intra- and intermolecular non-covalent interactions, such as classical hydrogen bonds, CH-CI, CH3-Cl, Cl. ...Cl, Cl...O, CH-N, CH3-N, C-H...O, CH3-O, C-H...pi, CH2...pi, CH3-pi and ir-it interactions, are analyzed. These compounds display different structures, such as a OD discrete mononuclear arrangement, sheet, 3D network, and 3D layer network. The thermal stabilities for 1-8 were examined and the results show that the complexes display good thermal stability. (c) 2014 Elsevier Ltd. All rights reserved.
• Rhenium <i>versus</i> cadmium: an alternative structure for a thermally stable cadmium carbonyl compound
  作者：Erika Amemiya、Aaron Loo、Daniel G. Shlian、Gerard Parkin

  DOI：10.1039/d0sc04596a

  日期：——

  An alternative description is provided for the previously reported novel tetranuclear cadmium carbonyl compound, [Cd(CO)3(C6H3Cl)]4. Specifically, consideration of single crystal X-ray diffraction data indicates that the compound is better formulated as the rhenium compound, [Re(CO)3(C4N2H3S)]4. Furthermore, density functional theory calculations predict that, if it were to exist, [Cd(CO)3(C6H3Cl)]4

  为先前报道的新型四核羰基镉化合物[Cd(CO) 3 (C 6 H 3 Cl)] 4提供了替代描述。具体地，考虑单晶X射线衍射数据表明该化合物更好地配制成铼化合物[Re(CO) 3 (C 4 N 2 H 3 S)] 4。此外，密度泛函理论计算预测，如果存在，[Cd(CO) 3 (C 6 H 3 Cl)] 4将具有与报道的非常不同的结构。虽然众所周知，X 射线衍射可能无法可靠地区分原子序数相似的原子（例如N/C 和 Cl/S），但人们普遍认为原子序数相差很大的两个原子可能会被错误分配。Re 和 Cd (Δ Z = 27)两种不同元素的错误识别是出乎意料的，并且是结构测定的一个重要警告。