Re2(1,5,7-triazabicyclo[4.3.0]non-6-ene(1-))4Cl2 | 1263196-51-5

• 英文名称: Re2(1,5,7-triazabicyclo[4.3.0]non-6-ene(1-))4Cl2
• 英文别名: Re2(2,3,5,6,7,8-hexahydroimidazo[1,2-a]pyrimidine(1-))4Cl2；Re2(1,5,7-triaza-bicyclo-[4.3.0]non-6-ene(1-))4Cl2
• CAS: 1263196-51-5
• 化学式: C₂₄H₄₀Cl₂N₁₂Re₂
• 分子量: 939.982
• InChiKey: HZEYIPJZVNTSNA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  氘代氯仿 、 Re2(1,5,7-triazabicyclo[4.3.0]non-6-ene(1-))4Cl2 以 氘代氯仿 为溶剂， 生成 [Re2(1,5,7-triazabicyclo[4.3.0]non-6-ene(1-))4Cl2]Cl*6CDCl3
  参考文献：
  名称：

  来自电子顺磁共振的证据，表明在不对称双环胍盐包围的不常见的桨轮Re 2 7+单元中具有其他配置

  摘要：

  合成了三种稀有化合物并对其结构进行了表征。这些物种具有桨轮结构和Re 2 7+核，被四个双环胍盐和沿着Re-Re轴的两个轴向配体包围。每个具有3.5的正式键顺序和σ 2 π 4 δ 1电子构造需要一个不成对电子的每种化合物存在下进行。胍盐配体，其特征在于具有CH 2实体和连接两个环状单元的中央C（N）3单元-一个具有两个稠合的6元环（hpp），另一个具有5个和6元环稠合在一起（tbn）-允许隔离[Re 2（tbn）4CL 2 ] PF 6，1，[重2（TBN）4 CL 2 ] CL，2，和[重2（HPP）4（O 3 SCF 3）2 ]（O 3 SCF 3），3。由于tbn相对于hpp配体的咬合角较大，因此1和2中的Re-Re键距（分别为2.2691（14）和2.2589（14）Å）比3中的Re-Re键距长得多。（2.1804（8）Å）。重要的是，在固态和冷冻溶液中，X波段（约9.4 GHz）和W波段（约112

  DOI：

  10.1021/ic300169f
• 作为产物：
  描述：

  tetra-n-butylammonium octachlorodirhenate(III) 、 [Li(2,3,5,6,7,8-hexahydroimidazo[1,2-a]pyrimididine(-1H))] 以 四氢呋喃 为溶剂， 以61%的产率得到Re2(1,5,7-triazabicyclo[4.3.0]non-6-ene(1-))4Cl2
  参考文献：
  名称：

  Tuning the Electrochemistry of Re₂⁶⁺ Species with Divergent Bicyclic Guanidinate Ligands and by Modification of Axial π Interactions

  摘要：

  Four Re-2(6+) paddlewheel compounds with equatorial bicyclic guanidinate ligands and two monodentate anions in axial positions show a large change in the metal-metal distance that depends on the bite angle of the ligands and whether there are pi interactions between the dimetal unit and the axial ligands. These processes are accompanied by significant changes in the redox behavior. The two pairs of compounds that have been synthesized are Re-2(tbn)(4)Cl-2, 1, and Re-2(tbn)(4)(SO3CF3)(2), 2, as well as Re-2(tbo)(4)Cl-2, 3, and Re-2(tbo)(4)(SO3CF3)(2), 4, where tbn is the anion of a bicyclic guanidinate with six- and five-membered rings (1,5,7-triazabicyclo[4.3.0]non-6-ene) and tbo is an analogous species with two five-membered rings (the anion of 1,4,6-triazabicyclo[3.3.0]oct-4-ene). For both 1 and 2 as well as for 3 and 4, the metal-metal distances are shorter for the triflate species than for the chloride analogues because of the pi interactions of the Cl with the pi bonds of the triply bonded Re-2(6+) cores compounded by a small but symmetry allowed interaction between the antisymmetric combination of the filled sigma p orbitals of the chlorine atom and the empty sigma(star) orbital of the metal atoms. In addition there is a significant increase in the Re-Re distance from that in the six/five tbn-membered ring to the five/five-membered tbo species. Electrochemical measurements show two redox processes for each set of compounds corresponding to the uncommon Re-2(6+) -> Re-2(7+) and Re-2(7+) -> Re-2(8+) processes, which are strongly affected by the bite angle of the guanidinate ligand as well as the ability of the axial ligands to interact with the pi orbitals of the dirhenium unit. For 1 and 3, the first redox couples are at 0.146 and 0.487 V, respectively, while for 2 and 4 these are at 0.430 and 0.698 V, respectively.

  DOI：

  10.1021/ic101890p