Re(cis-Cl2)(trans-(triphenylphosphine)2)(picolinate) | 1187535-97-2

• 英文名称: Re(cis-Cl2)(trans-(triphenylphosphine)2)(picolinate)
• CAS: 1187535-97-2
• 化学式: C₄₂H₃₄Cl₂NO₂P₂Re
• 分子量: 903.798
• InChiKey: SUOGCAHHOSDBEI-UHFFFAOYSA-K

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

• 作为产物：
  描述：

  [ReOCl₃(PPh₃)₂] 、 1-(2-吡啶基羰基)苯并三唑 以 乙醇 为溶剂， 以55%的产率得到Re(cis-Cl2)(trans-(triphenylphosphine)2)(picolinate)
  参考文献：
  名称：

  Novel rhenium(III) complexes with the picolinate ligand: Synthesis, spectroscopic investigations, X-ray structures and DFT calculations for [ReX2(pic)(PPh3)2] complexes

  摘要：

  The paper presents a combined experimental and computational study of novel rhenium(III) complexes with the picolinate ligand - [ReCl2(pic)(PPh3)(2)] (1) and [ReBr2(pic)(PPh3)(2)] (2). Both complexes 1 and 2 have been characterised spectroscopically and structurally (by single-crystal X-ray diffraction). Complex 1 has been additionally studied by magnetic measurement. The magnetic behavior is characteristic of a mononuclear d(4) low-spin octahedral Re(III) complex (T-3(1g) ground state) and arises because of the large spin-orbit coupling (zeta = 2500 cm(-1)), which gives a diamagnetic ground state. DFT and time-dependent (TD)DFT calculations have been carried out for complex 1, and UV-vis spectra of the [ReX2(pic)(PPh3)(2)] compounds have been discussed on this basis. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.05.032