{copper(I)(pyrimidine-2-thione)Cl}2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: {copper(I)(pyrimidine-2-thione)Cl}2
• 化学式: 2C₄H₄N₂S*2Cl*2Cu
• 分子量: 422.308
• InChiKey: LZPBWOCXTRTNBF-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.86
• 重原子数：
  9.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  28.68
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  {copper(I)(tri-p-tolylphosphine)(pyrimidine-2-thione)Cl}2 以 氯仿 为溶剂， 生成 {copper(I)(pyrimidine-2-thione)Cl}2 、 三对苯甲基膦
  参考文献：
  名称：

  Synthesis and photochemical study of Cu(I) complexes with tri-p-tolylphosphine and heterocyclic thiones. The crystal structure of [CuCl(pymtH)(p-CH3C6H4)3P]2

  摘要：

  Reactions of [Cu(tptp)X]4 (tptp = tri-p-tolyl-phosphine, X = Cl, Br or I) with heterocyclic thiones (L) [L = pyridine-2-thione (py2SH), pyrimidine-2-thione (pymtH), 1,3-thiazolidine-2-thione (tzdtH), 1-methyl-1,3-imidazoline-2-thione (meimtH), benz-1,3-imidazoline-2-thione (bzimtH2) and quinoline-2-thione (qntH)] yield binuclear complexes of the general formula [Cu(tptp)(L)X]2. The complexes have been characterized by elemental analyses, IR, UV-Vis and H-1 NMR spectroscopy. The photochemical behaviour of these complexes in chloroform solutions has been investigated. Irradiation causes the release of the phosphine and the formation of dinuclear compounds containing a Cu2S2 core. The crystal structure of [Cu(tptp)(pymtH)Cl]2 has been determined by single-crystal X-ray diffraction methods. The red crystals are triclinic, space group P1BAR with a = 19.512(2), b = 10.388(3), c = 14.474(2) angstrom, a = 99.00(2), beta = 73.28(1), gamma = 116.22(2)-degrees, D(calc) = 1.394 M m-3, V = 1228.2(4) angstrom3 and Z = 1. The molecule contains a planar Cu2S2 moiety with Cu-S bond lengths of 2.356(1) and 2.470(1) angstrom. The Cu-P and Cu-Cl distances are 2.227(1) and 2.300(1) angstrom, respectively. The Cu...Cu separation is 3.316(0) angstrom.

  DOI：

  10.1016/s0020-1693(00)88129-3

文献信息

• Coordination Polymers of Copper(I) Halides and Neutral Heterocyclic Thiones with New Coordination Modes
  作者：Dan Li、Wen-Juan Shi、Lei Hou

  DOI：10.1021/ic050209j

  日期：2005.5.1

  (H3TMT) with copper(I) halides afforded novel three-dimensional polymers, which crystallized in the cubic space group Pa. Each copper(I) ion is coordinated by three S atoms of three distinct H3TMT ligands, and each H3TMT acts as a tridentate bridging ligand linking three copper(I) ions through its sulfur atoms, thus forming two independent three-dimensional (3D) networks. The network belongs to a three-connected

  氯化铜（I）或溴化物与等摩尔量的中性嘧啶-2-硫酮配体（pymtH）反应，得到线性链聚合物[Cu（pymtH）X] n（X = Cl，Br），其中pymtH配体充当桥接N，S供体。相比之下，在相同条件下，碘化亚铜（I）生成的二聚配合物[Cu（pymtH）2I] 2与pymtH配体通过环外硫原子在末端和桥联模式下采用单齿配位模式。杂环硫酮配体2,4,6-三巯基三嗪（H3TMT）与卤化铜（I）的反应提供了新颖的三维聚合物，该聚合物在立方空间群Pa中结晶。每个铜（I）离子均由三个S原子配位三个不同的H3TMT配体，每个H3TMT充当三齿桥接配体，通过其硫原子连接三个铜（I）离子，从而形成两个独立的三维（3D）网络。该网络属于三连接（10、3）-一种拓扑，该拓扑是对映的且互穿的。在所有络合物中，配体均以硫酮形式存在，并且所有卤化物均与铜（I）离子末端配位。还研究了配合物的光致发光和热学性质。
• Synthesis and photochemical study of Cu(I) complexes with tri-p-tolylphosphine and heterocyclic thiones. The crystal structure of [CuCl(pymtH)(p-CH3C6H4)3P]2
  作者：P. Karagiannidis、S.K. Hadjikakou、P. Aslanidis、A. Hountas

  DOI：10.1016/s0020-1693(00)88129-3

  日期：1990.12

  Reactions of [Cu(tptp)X]4 (tptp = tri-p-tolyl-phosphine, X = Cl, Br or I) with heterocyclic thiones (L) [L = pyridine-2-thione (py2SH), pyrimidine-2-thione (pymtH), 1,3-thiazolidine-2-thione (tzdtH), 1-methyl-1,3-imidazoline-2-thione (meimtH), benz-1,3-imidazoline-2-thione (bzimtH2) and quinoline-2-thione (qntH)] yield binuclear complexes of the general formula [Cu(tptp)(L)X]2. The complexes have been characterized by elemental analyses, IR, UV-Vis and H-1 NMR spectroscopy. The photochemical behaviour of these complexes in chloroform solutions has been investigated. Irradiation causes the release of the phosphine and the formation of dinuclear compounds containing a Cu2S2 core. The crystal structure of [Cu(tptp)(pymtH)Cl]2 has been determined by single-crystal X-ray diffraction methods. The red crystals are triclinic, space group P1BAR with a = 19.512(2), b = 10.388(3), c = 14.474(2) angstrom, a = 99.00(2), beta = 73.28(1), gamma = 116.22(2)-degrees, D(calc) = 1.394 M m-3, V = 1228.2(4) angstrom3 and Z = 1. The molecule contains a planar Cu2S2 moiety with Cu-S bond lengths of 2.356(1) and 2.470(1) angstrom. The Cu-P and Cu-Cl distances are 2.227(1) and 2.300(1) angstrom, respectively. The Cu...Cu separation is 3.316(0) angstrom.