Mn(2,2'-bipyrimidine)(NCO)2 | 188579-88-6

• 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: Mn(2,2'-bipyrimidine)(NCO)2
• 英文别名: manganese(2+);2-pyrimidin-2-ylpyrimidine;diisocyanate
• CAS: 188579-88-6
• 化学式: C₁₀H₆MnN₆O₂
• 分子量: 297.135
• InChiKey: KPNUROFKVRUXCG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.71
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  87.7
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  potassium cyanate 、 manganese(II) nitrate 、 2 2'-联嘧啶 以 甲醇 、 水 为溶剂， 生成 Mn(2,2'-bipyrimidine)(NCO)2
  参考文献：
  名称：

  Influence of Pseudohalide Ions on the Molecular Structure and Magnetic Properties of the Manganese(II)−Bipyrimidine−Pseudohalide System

  摘要：

  The compounds [Mn-2(bpm)(3)(NCS)(4)] (1), [Mn(bpm)(NCO)(2)] (2), and [Mn-2(bpm)(N-3)(4)] (3) (where bpm=2,2'-bipyrimidine) have been synthesized and characterized. Compound 1 crystallizes in the triclinic P (1) over bar space group, with a = 9.122(1) Angstrom, b = 9.229(1) Angstrom, c = 11.710(2) Angstrom, alpha = 74.89(1)degrees, beta = 80.30(1)degrees, gamma = 61.04(1)degrees, V = 831.7(2) Angstrom(3), Z = 2, R(F-o) = 0.029, and wR(F-o(2)) = 0.078. Compound 2 crystallizes in the monoclinic C2/c space group, with a = 7.309(1) Angstrom, b = 14.498(2) Angstrom, c = 10.740(4) Angstrom, beta = 99.93(4)degrees, V = 1121.0(5) Angstrom(3), Z = 4, R = 0.025, and wR(F-o(2)) = 0.060. In the case of compound 3, the crystal parameters of the monoclinic C2/m space group are a = 6.206(2) Angstrom, b = 15.084(2) Angstrom, c = 8.909(1) Angstrom, beta = 95.75(2)degrees, V = 829.8(3) Angstrom(3), Z = 4, R = 0.029, and wR(F-o(2))= 0.069. The pseudohalide ions have a dramatic influence in the molecular structures of the three compounds. Compound 1 is dinuclear, with the manganese(II) ions bridged by bpm ligands and with terminal bpm and NCS groups; compound 2 is a linear chain of manganese(II) ions bridged by bpm ligands in cis conformation, with terminal cyanate groups; compound 3 shows a two-dimensional honeycomb like structure, where the sheets consist of an infinite hexagonal array of manganese(II) ions bridged by bischelating bpm ligands and double end-on azido bridges. The manganese(II) ions have octahedral environments in all cases. Magnetic susceptibility measurements show antiferromagnetic couplings for compounds 1 and 2, while alternating ferro-antiferromagnetism is observed for compound 3. The obtained exchange parameters are J = -0.72 K and J = -0.78 K for compounds 1 and 2, respectively. No theoretical model is available for compound 3, which represent the first two-dimensional honeycomb-like compound showing alternating signs in the magnetic interactions.

  DOI：

  10.1021/ic960969h