[ReBr3(acetonitrile)(1,2-bis(diphenylphosphino)ethane)] | 852603-49-7

• 英文名称: [ReBr3(acetonitrile)(1,2-bis(diphenylphosphino)ethane)]
• CAS: 852603-49-7
• 化学式: C₂₈H₂₇Br₃NP₂Re
• 分子量: 865.396
• InChiKey: GYMNSWSGRCNSLD-UHFFFAOYSA-K

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：

  [ReBr3(acetonitrile)(1,2-bis(diphenylphosphino)ethane)] 、 氧化亚氮 以 甲苯 为溶剂， 以60%的产率得到[ReBr3(NO)(1,2-bis(diphenylphosphino)ethane)]0.57[ReOBr3(1,2-bis(diphenylphosphino)ethane)]0.43
  参考文献：
  名称：

  The reactivity of [ReBr3(MeCN)(dppe)] towards gaseous nitric oxide. The X-ray structure of [ReBr3(MeCN)(dppe)] and [ReBr3(NO)(dppe)]0.57[ReOBr3(dppe)]0.43 and DFT calculations for [ReBr3(NO)(dppe)] and [ReOBr3(dppe)]

  摘要：

  The [ReOBr3(dppe)] (dppe=bis(diphenylophosphino)ethane) complex reacts with acetonitrile in the presence of excess of triphenylphpsphine to give a new monomeric nitrile rhenium(III) complex-[ReBr3(MeCN)(dppe)] (1). The reaction of 1 with gaseous nitric oxide leads to the mixed [ReBr3(NO)(dppe)](0.57)[ReOBr3(dppe)](0.43) complex (2) with rhenium atoms on +2 and +5 oxidation states. This paper presents the synthesis, spectroscopic characterisation and X-ray structure of 1 and 2. The geometries of [ReBr3(NO)(dppe)] and [ReOBr3(dppe)] have been optimized using the density functional theory (DFT) and the electronic transitions of [ReBr3(NO)(dppe)] and [ReOBr3(dppe)] have been calculated with the time-dependent DFT method (TDDFT). The UV-vis spectrum of 2 has been interpreted on the basis of the experimental data for [ReOBr3(dppe)] and the calculated transitions for [ReOBr3(dppe)] and [Re(NO)Br-3(dppe)]. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2005.01.038
• 作为产物：
  描述：

  [ReOBr3(1,2-bis(diphenylphosphino)ethane)] 、 乙腈 在 triphenylphosphine 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 以70%的产率得到[ReBr3(acetonitrile)(1,2-bis(diphenylphosphino)ethane)]
  参考文献：
  名称：

  The reactivity of [ReBr3(MeCN)(dppe)] towards gaseous nitric oxide. The X-ray structure of [ReBr3(MeCN)(dppe)] and [ReBr3(NO)(dppe)]0.57[ReOBr3(dppe)]0.43 and DFT calculations for [ReBr3(NO)(dppe)] and [ReOBr3(dppe)]

  摘要：

  The [ReOBr3(dppe)] (dppe=bis(diphenylophosphino)ethane) complex reacts with acetonitrile in the presence of excess of triphenylphpsphine to give a new monomeric nitrile rhenium(III) complex-[ReBr3(MeCN)(dppe)] (1). The reaction of 1 with gaseous nitric oxide leads to the mixed [ReBr3(NO)(dppe)](0.57)[ReOBr3(dppe)](0.43) complex (2) with rhenium atoms on +2 and +5 oxidation states. This paper presents the synthesis, spectroscopic characterisation and X-ray structure of 1 and 2. The geometries of [ReBr3(NO)(dppe)] and [ReOBr3(dppe)] have been optimized using the density functional theory (DFT) and the electronic transitions of [ReBr3(NO)(dppe)] and [ReOBr3(dppe)] have been calculated with the time-dependent DFT method (TDDFT). The UV-vis spectrum of 2 has been interpreted on the basis of the experimental data for [ReOBr3(dppe)] and the calculated transitions for [ReOBr3(dppe)] and [Re(NO)Br-3(dppe)]. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2005.01.038