fac-[(diethyl-2,2'-biquinoline-4,4'-dicarboxylate)tricarbonylbromorhenium(I)] | 1333526-41-2

• 英文名称: fac-[(diethyl-2,2'-biquinoline-4,4'-dicarboxylate)tricarbonylbromorhenium(I)]
• CAS: 1333526-41-2
• 化学式: C₂₇H₂₀BrN₂O₇Re
• 分子量: 750.576
• InChiKey: TVWKSZJOAQEXOJ-UHFFFAOYSA-M

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：

  fac-[(diethyl-2,2'-biquinoline-4,4'-dicarboxylate)tricarbonylbromorhenium(I)] 、 silver trifluoromethanesulfonate 、 乙腈 以 乙腈 为溶剂， 生成 fac-[(diethyl-2,2'-biquinoline-4,4'-dicarboxylate)(acetonitrile)tricarbonylrhenium(I)]
  参考文献：
  名称：

  Towards near-IR emissive rhenium tricarbonyl complexes: Synthesis and characterisation of unusual 2,2′-biquinoline complexes

  摘要：

  Diethyl-2,2'-biquinoline-4,4'-dicarboxylate (debq) reacts with pentacarbonylbromorhenium in toluene to give fac-[Re(CO)(3)(debq)Br]; subsequent reaction with AgOTf in MeCN affords the cationic complex fac-[Re (CO)(3)(debq)(MeCN)]OTf. X-ray crystallographic data on fac-[Re(CO)(3)(debq)Br] show that the debq ligand is coordinated in a bidentate fashion at an angle of 32 degrees from the equatorial plane of the complex: DFT calculations confirm this as the lowest energy conformation.fac-[Re(CO)(3)(debq)Br] and fac-[Re(CO)(3)(debq) (MeCN)]OTf both possess (MLCT)-M-1 absorptions in the visible region, the former most red-shifted to ca. 465 nm. Both complexes demonstrated unusual luminescent properties: in solution, emission appears to be dominated by ligand-centred processes, whereas only (MLCT)-M-3 emission, tailing into the near-IR, was observed in the solid state at 671 (tau = 59 ns) and 711 nm (tau = 19 ns) for fac-[Re(CO)(3)(debq)(MeCN)]OTf and fac-[Re (CO)(3)(debq)Br], respectively. However, the debq ligand is not labile in these complexes, which are robust to competing ligands and coordinating solvents. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2011.06.021
• 作为产物：
  描述：

  五羰基溴铼(I) 、 2-(4-乙氧基羰基喹啉-2-基)喹啉-4-羧酸乙酯 以 甲苯 为溶剂， 生成 fac-[(diethyl-2,2'-biquinoline-4,4'-dicarboxylate)tricarbonylbromorhenium(I)]
  参考文献：
  名称：

  Towards near-IR emissive rhenium tricarbonyl complexes: Synthesis and characterisation of unusual 2,2′-biquinoline complexes

  摘要：

  Diethyl-2,2'-biquinoline-4,4'-dicarboxylate (debq) reacts with pentacarbonylbromorhenium in toluene to give fac-[Re(CO)(3)(debq)Br]; subsequent reaction with AgOTf in MeCN affords the cationic complex fac-[Re (CO)(3)(debq)(MeCN)]OTf. X-ray crystallographic data on fac-[Re(CO)(3)(debq)Br] show that the debq ligand is coordinated in a bidentate fashion at an angle of 32 degrees from the equatorial plane of the complex: DFT calculations confirm this as the lowest energy conformation.fac-[Re(CO)(3)(debq)Br] and fac-[Re(CO)(3)(debq) (MeCN)]OTf both possess (MLCT)-M-1 absorptions in the visible region, the former most red-shifted to ca. 465 nm. Both complexes demonstrated unusual luminescent properties: in solution, emission appears to be dominated by ligand-centred processes, whereas only (MLCT)-M-3 emission, tailing into the near-IR, was observed in the solid state at 671 (tau = 59 ns) and 711 nm (tau = 19 ns) for fac-[Re(CO)(3)(debq)(MeCN)]OTf and fac-[Re (CO)(3)(debq)Br], respectively. However, the debq ligand is not labile in these complexes, which are robust to competing ligands and coordinating solvents. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2011.06.021