[Cu2(O2CMe)4(2,1,3-benzothiadiazole)2] | 402740-10-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 英文名称: [Cu2(O2CMe)4(2,1,3-benzothiadiazole)2]
• 英文别名: [Cu2(O2CMe)4(btd)2]
• CAS: 402740-10-7
• 化学式: C₂₀H₂₀Cu₂N₄O₈S₂
• 分子量: 635.625
• InChiKey: JFAITWODPNFWFY-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  甲醇 、 tetrakis(acetato)diaquadicopper(II) 、 [Cu2(O2CMe)4(2,1,3-benzothiadiazole)2] 以 甲醇 为溶剂， 以70%的产率得到([Cu6(O2CMe)8(OMe)4(2,1,3-benzothiadiazole)2])n
  参考文献：
  名称：

  The [Cu2(O2CMe)4(btd)2] complex as a bridging unit: preparation, characterisation, X-ray structure and magnetism of the 2D coordination polymer {[Cu6(O2CMe)8(OMe)4(btd)2]}n (btd=2,1,3-benzothiadiazole)

  摘要：

  A systematic investigation of the [Cu-2(O2CMe)(4) (H2O)(2)]/btd reaction system is described, where btd = 2,1,3-benzothiadiazole. Reaction of [Cu-2(O2CMe)(4)(H2O)(2)] with 5-8 equiv. of btd in both MeCN and MeOH yields [Cu-2(O2CMe)(4)(btd)(2)] (1) in 40-50% yields. Treatment of [Cu-2(O2CMe)(4)(H2O)(2)] With 1.4 or 0.7 equiv. of btd in MeOH leads to the precipitation of the polymeric compound {[Cu-6(O2CMe)(8)(OMe)(4)(btd)(2)]} (2) in 82% yield. Reaction of 1 with two equivalents of [Cu-2(O2CMe)(4)(H2O)(2)] in MeOH under reflux provides an additional route to 2. The structure of 1 consists of centrosymmetric dinuclear [Cu-2(O2CMe)(4)(btd)(2)] molecules of the paddle-wheel cage type. The two Cu-II ions are bridged by four eta (1):eta (1):mu (2) acetates, while a monodentate btd is at the apex of the square pyramid of each metal centre. The 2D structure of 2 consists of chains of tetranuclear, planar Cu-4(OMe)(4)(O2CMe)(4) repeating units running along the a axis, which are connected along the cell body diagonal via Cu-2(O2CMe)(4)(btd)(2) paddle-wheel dinuclear units. The btd molecules behave as bidentate bridging ligands. Within the tetranuclear units, each Cu-II ion is connected via two acetate bridges with one neighbouring Cu-II ion and via two methoxo bridges with the other neighbouring Cu-II ion; intertetranuclear linking is provided by two monoatomic acetate bridges. The results of solid state magnetic susceptibility studies are described for complex 2 in the temperature range 3-300 K. The results reveal antiferromagnetic exchange interactions between the Cu-II ions. The complicated structure of 2 does not permit an exact treatment for the determination of the various exchange interactions. However, an approximate 3-J magnetic model was constructed, resulting in an excellent fit. An orbital interpretation of the J-trend derived is also attempted. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(01)00594-1
• 作为产物：
  描述：

  2,1,3-苯并噻二唑 、 tetrakis(acetato)diaquadicopper(II) 以 乙腈 为溶剂， 以47%的产率得到[Cu2(O2CMe)4(2,1,3-benzothiadiazole)2]
  参考文献：
  名称：

  The [Cu2(O2CMe)4(btd)2] complex as a bridging unit: preparation, characterisation, X-ray structure and magnetism of the 2D coordination polymer {[Cu6(O2CMe)8(OMe)4(btd)2]}n (btd=2,1,3-benzothiadiazole)

  摘要：

  A systematic investigation of the [Cu-2(O2CMe)(4) (H2O)(2)]/btd reaction system is described, where btd = 2,1,3-benzothiadiazole. Reaction of [Cu-2(O2CMe)(4)(H2O)(2)] with 5-8 equiv. of btd in both MeCN and MeOH yields [Cu-2(O2CMe)(4)(btd)(2)] (1) in 40-50% yields. Treatment of [Cu-2(O2CMe)(4)(H2O)(2)] With 1.4 or 0.7 equiv. of btd in MeOH leads to the precipitation of the polymeric compound {[Cu-6(O2CMe)(8)(OMe)(4)(btd)(2)]} (2) in 82% yield. Reaction of 1 with two equivalents of [Cu-2(O2CMe)(4)(H2O)(2)] in MeOH under reflux provides an additional route to 2. The structure of 1 consists of centrosymmetric dinuclear [Cu-2(O2CMe)(4)(btd)(2)] molecules of the paddle-wheel cage type. The two Cu-II ions are bridged by four eta (1):eta (1):mu (2) acetates, while a monodentate btd is at the apex of the square pyramid of each metal centre. The 2D structure of 2 consists of chains of tetranuclear, planar Cu-4(OMe)(4)(O2CMe)(4) repeating units running along the a axis, which are connected along the cell body diagonal via Cu-2(O2CMe)(4)(btd)(2) paddle-wheel dinuclear units. The btd molecules behave as bidentate bridging ligands. Within the tetranuclear units, each Cu-II ion is connected via two acetate bridges with one neighbouring Cu-II ion and via two methoxo bridges with the other neighbouring Cu-II ion; intertetranuclear linking is provided by two monoatomic acetate bridges. The results of solid state magnetic susceptibility studies are described for complex 2 in the temperature range 3-300 K. The results reveal antiferromagnetic exchange interactions between the Cu-II ions. The complicated structure of 2 does not permit an exact treatment for the determination of the various exchange interactions. However, an approximate 3-J magnetic model was constructed, resulting in an excellent fit. An orbital interpretation of the J-trend derived is also attempted. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(01)00594-1