fac-ReCl(CO)3(2-thienyl-N,N-bis(2-thienylmethylene)methanediamine) | 948307-69-5

• 英文名称: fac-ReCl(CO)3(2-thienyl-N,N-bis(2-thienylmethylene)methanediamine)
• 英文别名: fac-ReCl(CO)3(tbtmma)
• CAS: 948307-69-5
• 化学式: C₁₈H₁₂ClN₂O₃ReS₃
• 分子量: 622.163
• InChiKey: XASZSUCPBGPPCF-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：

  二氯甲烷 、 fac-ReCl(CO)3(2-thienyl-N,N-bis(2-thienylmethylene)methanediamine) 以 二氯甲烷 为溶剂， 生成 fac-ReCl(CO)3(2-thienyl-N,N-bis(2-thienylmethylene)methanediamine)*CH2Cl2
  参考文献：
  名称：

  A novel tricarbonyl rhenium complex of 2-thienyl-N,N-bis(2-thienylmethylene)methanediamine – X-ray structure, spectroscopic characterisation and DFT calculations

  摘要：

  The reaction of Re(CO)(5)Cl with 2-thienyl-N,N-bis(2-thienylmethylene)methanediamine (tbtmma) has been examined and a novel Re(CO)(3)(+) tricarbonyl -fac-[Re(CO)(3)(tbtmma)Cl] - has been obtained. The compound has been studied by IR, U-V-Vis spectroscopy and X-ray crystallography. The molecular orbital diagram of the tricarbonyl has been calculated with the density functional theory (DFT) method. The spin-allowed singlet-singlet electronic transitions of [Re(CO)(3)(tbtmma)Cl] have been calculated with the time-dependent DFT method, and the UV-Vis spectrum of the title compound has been discussed on this basis. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2006.12.038
• 作为产物：
  描述：

  五羰基氯铼(I) 、 1,3,5-tris(2-thienyl)-2,4-diazapenta-1,4-diene 以 甲苯 为溶剂， 以85%的产率得到fac-ReCl(CO)3(2-thienyl-N,N-bis(2-thienylmethylene)methanediamine)
  参考文献：
  名称：

  A novel tricarbonyl rhenium complex of 2-thienyl-N,N-bis(2-thienylmethylene)methanediamine – X-ray structure, spectroscopic characterisation and DFT calculations

  摘要：

  The reaction of Re(CO)(5)Cl with 2-thienyl-N,N-bis(2-thienylmethylene)methanediamine (tbtmma) has been examined and a novel Re(CO)(3)(+) tricarbonyl -fac-[Re(CO)(3)(tbtmma)Cl] - has been obtained. The compound has been studied by IR, U-V-Vis spectroscopy and X-ray crystallography. The molecular orbital diagram of the tricarbonyl has been calculated with the density functional theory (DFT) method. The spin-allowed singlet-singlet electronic transitions of [Re(CO)(3)(tbtmma)Cl] have been calculated with the time-dependent DFT method, and the UV-Vis spectrum of the title compound has been discussed on this basis. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2006.12.038