[ReCl3(di-2-pyridylketone-N,N')(OPPh3)] | 1193511-79-3

• 英文名称: [ReCl3(di-2-pyridylketone-N,N')(OPPh3)]
• CAS: 1193511-79-3
• 化学式: C₂₉H₂₃Cl₃N₂O₂PRe
• 分子量: 755.054
• InChiKey: JVZIFEZBDZKQRW-UHFFFAOYSA-K

反应信息

• 作为产物：
  描述：

  [ReCl3(di-2-pyridylketone-N,O)(PPh3)] 、 氧气 以 氯仿 为溶剂， 生成 [ReCl3(di-2-pyridylketone-N,N')(OPPh3)]
  参考文献：
  名称：

  Coordination chemistry of di-2-pyridylketone. Synthesis, spectroscopic investigations, X-ray studies and DFT calculations of Re(III) and Re(V) complexes

  摘要：

  The paper presents a combined experimental and computational study of Re([H) and Re(V) complexes containing di-2-pyridylketone and its gem-diol form - [ReCl3(dpk-N,O)(PPh3)] (1), [ReCl3(dpk-N,N')(OPPh3)] (2) and [ReOBr3(dpk-OH)]center dot 2(dpkH(+)Br(-)) (3). All the complexes have been characterized spectroscopically and structurally (by single-crystal X-ray diffraction). The complex 2 has been additionally studied by magnetic measurement. The magnetic behavior of 2 is characteristic of mononuclear octahedral Re(Ill) complex with d(4) low-spin (T-3(1g) ground state) and arise because of the large spin-orbit coupling (zeta = 2500 cm(-1)), which gives diamagnetic ground state. DFT and time-dependent (TD)DFT calculations have been carried out for [ReCl3(dpk-N,N')(OPPh3)] and [ReOBr3(dpk-OH), and their UV-vis spectra have been discussed on this basis. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.06.048