Cu(thiodiacetate) | 12188-78-2

• 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: Cu(thiodiacetate)
• 英文别名: poly-[(thiodiacetato)copper(II)]
• CAS: 12188-78-2
• 化学式: C₄H₄O₄S*Cu
• 分子量: 211.685
• InChiKey: VSSSBAXQAHZJTE-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.78
• 重原子数：
  10.0
• 可旋转键数：
  4.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  80.26
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  咪唑 、 Cu(thiodiacetate) 以 水 为溶剂， 以77%的产率得到aqua-bis(imidazole)(thiodiacetato)copper(II)
  参考文献：
  名称：

  Thiodiacetato-copper(II) chelates with or without N-heterocyclic donor ligands: molecular and/or crystal structures of [Cu(tda)]n, [Cu(tda)(Him)2(H2O)] and [Cu(tda)(5Mphen)]·2H2O (Him=imidazole, 5Mphen=5-methyl-1,10-phenanthroline)

  摘要：

  Three new thiodiacetato-Cu(II) chelates have been synthesized and studied by X-ray crystallography and by thermal, spectral and magnetic methods. [Cu(tda)](n) (1) is a 3D-polymer with a pentadentate tda, which acts with afac-O-2 + S(apical)-tridentate chelating conformation and as a twofold anti, syn-mu-eta(1):eta(1) carboxylate bridge. In its square pyramidal Cu(II) coordination (type 4 + 1) four O(carboxylate) donors define a close regular square base, but the Cu S(apical) bond deviates 27.4 degrees from the perpendicular to the mean basal plane. Each anti,syn-bridging carboxylate group exhibits two C-O (average 1.26(1) angstrom) and two Cu-O bonds (average 1.958(7) angstrom), which are very similar in length to each other. In contrast, the mixed-ligand complexes of [Cu(tda) (Him)(2)(H2O)] (compound 2, distorted octahedral, type 4 + 1 + 1) and [Cu(tda)(5Mphen)] center dot 2H(2)O (compound 3, distorted square pyramidal, type 4 + 1) have molecular structures and the tda ligand displays only a fac-O-2, + S(apical)-tridentate conformation. The Cu-S(apical) bond lengths (2.570(1), 2.623(1) or 2.573(1) angstrom for 1, 2 or 3, respectively) are shorter than those previously reported for closely related Cu(II)-tda derivatives. The different tda ligand roles in their Cu(II) derivatives are rationalized on the basis of crystal packing forces driving in the absence or presence of auxiliary ligands (with two or three N-donor atoms). (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.12.056
• 作为产物：
  描述：

  malachite 、 硫代二乙酸 以 水 为溶剂， 以80%的产率得到Cu(thiodiacetate)
  参考文献：
  名称：

  Thiodiacetato-copper(II) chelates with or without N-heterocyclic donor ligands: molecular and/or crystal structures of [Cu(tda)]n, [Cu(tda)(Him)2(H2O)] and [Cu(tda)(5Mphen)]·2H2O (Him=imidazole, 5Mphen=5-methyl-1,10-phenanthroline)

  摘要：

  Three new thiodiacetato-Cu(II) chelates have been synthesized and studied by X-ray crystallography and by thermal, spectral and magnetic methods. [Cu(tda)](n) (1) is a 3D-polymer with a pentadentate tda, which acts with afac-O-2 + S(apical)-tridentate chelating conformation and as a twofold anti, syn-mu-eta(1):eta(1) carboxylate bridge. In its square pyramidal Cu(II) coordination (type 4 + 1) four O(carboxylate) donors define a close regular square base, but the Cu S(apical) bond deviates 27.4 degrees from the perpendicular to the mean basal plane. Each anti,syn-bridging carboxylate group exhibits two C-O (average 1.26(1) angstrom) and two Cu-O bonds (average 1.958(7) angstrom), which are very similar in length to each other. In contrast, the mixed-ligand complexes of [Cu(tda) (Him)(2)(H2O)] (compound 2, distorted octahedral, type 4 + 1 + 1) and [Cu(tda)(5Mphen)] center dot 2H(2)O (compound 3, distorted square pyramidal, type 4 + 1) have molecular structures and the tda ligand displays only a fac-O-2, + S(apical)-tridentate conformation. The Cu-S(apical) bond lengths (2.570(1), 2.623(1) or 2.573(1) angstrom for 1, 2 or 3, respectively) are shorter than those previously reported for closely related Cu(II)-tda derivatives. The different tda ligand roles in their Cu(II) derivatives are rationalized on the basis of crystal packing forces driving in the absence or presence of auxiliary ligands (with two or three N-donor atoms). (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.12.056

文献信息

• The Copper(II)-Thiodiacetate (tda) Chelate as Efficient Receptor of N9-(2-Hydroxyethyl)Adenine (9heade): Synthesis, Molecular and Crystal Structures, Physical Properties and DFT Calculations of [Cu(tda)(9heade)(H2O)]·2H2O
  作者：Carmen Rosales-Martínez、Antonio Matilla-Hernádez、Duane Choquesillo-Lazarte、Antonio Frontera、Alfonso Castiñeiras、Juan Niclós-Gutiérrez

  DOI：10.3390/molecules28155830

  日期：——

  Considering that Cu(tda) chelate (tda: dithioacetate) is a receptor for adenine and related 6-aminopurines, this study reports on the synthesis, molecular and crystal structures, thermal stability, spectral properties and DFT calculations related to [Cu(tda)(9heade)(H2O)]·2H2O (1) [9heade: N9-(2-hydroxyethyl)adenine]. Concerning the molecular recognition of (metal chelate)-(adenine synthetic nucleoside)

  考虑到Cu(tda)螯合物（tda：二硫代乙酸盐）是腺嘌呤和相关6-氨基嘌呤的受体，本研究报告了与[Cu(tda)]相关的合成、分子和晶体结构、热稳定性、光谱性质和DFT计算。 (9头)(H2O)]·2 (1) [9头: N9-(2-羟乙基)腺嘌呤]。关于（金属螯合物）-（腺嘌呤合成核苷）的分子识别，1代表了9heade前所未有的金属结合模式（MBP）。然而，前所未有的是，1中的Cu(tda)-9heade分子识别本质上是以Cu-N1(9heade)键为特征，没有任何N6-H⋯O(羧基tda)配体间相互作用。尽管如此，N1 是 N9 取代腺嘌呤的最基本供体，该 Cu-N1 键现在得到 O2-水介导的相互作用（N6-H⋯O2 和 O2⋯Cu 弱接触）的辅助。此外，在晶体堆积中，由于 O3-水介导的相互作用（O(ol)-H⋯O3 加 O3-H36⋯π（腺嘌呤部分）），9heade 的 OH(ol)
• Study of the bonding in Cu(II)-complexes with thiocarboxylates by means of i.r., XPS and u.v.-vis spectroscopy
  作者：S. Hoste、D.F. Van De Vondel、C.T. Huys、F.M. Vanwijnsberghe、G.P. Van der Kelen

  DOI：10.1016/0584-8539(83)80085-3

  日期：1983.1