fac-[Re(I) (CO)3 (5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine) (chloride)] | 172374-61-7

• 英文名称: fac-[Re(I) (CO)3 (5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine) (chloride)]
• 英文别名: fac-[Re(CO)3 (5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine) Cl]；fac-[Re(I)(CO)3(pyridyltriazine)(Cl)]
• CAS: 172374-61-7；606123-67-5
• 化学式: C₂₃H₁₄ClN₄O₃Re
• 分子量: 616.049
• InChiKey: YJEYTJNTUYCYSY-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

• 作为产物：
  描述：

  五羰基氯铼(I) 、 3-(2-吡啶基)-5,6-二苯基-1,2,4-三嗪 以 甲醇 为溶剂， 以78%的产率得到fac-[Re(I) (CO)3 (5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine) (chloride)]
  参考文献：
  名称：

  Synthesis and characterization of [ReCl(CO)3(L)] [L = 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine (dppt) or 3,5,6-tri(2-pyridyl)-1,2,4-triazine (tpt)] and the bidentate coordination of the metalloligand [ReCl(CO)3(tpt)] to [M(hfac)2] (M = Mn, Fe, Co, Ni, Cu, Zn; hfac = hexafluoroacetylacetonate ion)_

  摘要：

  The synthesis and characterization of the novel mononuclear species [ReCl(CO)(3)(L)], where L is 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine (dppt) or 3,5,6-tri(2-pyridyl)-1,2,4-triazine (tpt), is reported. The coordination mode of the dppt and tpt ligands to the ReCl(CO)(3) fragment apparently occurs through a pyridyl nitrogen and a triazine nitrogen. In addition, the tpt based monomer [ReCl(CO)(3)(tpt)] behaves as a bidentate metalloligand, reacting with the [M(hfac)(2)] (M = Mn, Fe, Co, Ni, Cu, Zn; hfac = hexafluoroacetylacetonate ion) complexes to produce the heterobimetallic substances [(CO)(3)ClRe(tpt)M(hfac)(2)]. In these Re-tpt-M complexes the tpt-M binding is atypical, since only the two free pyridyl nitrogen atoms of the chelating [ReCl(CO)(3)(tpt)] complex are involved. The new compounds were characterized by IR, H-1 NMR and electronic spectroscopy, electrochemical and magnetic moment measurements.

  DOI：

  10.1016/0277-5387(95)00263-r

文献信息

• X-ray structure, spectroscopic characterisation and DFT calculations of the [Re(CO)3(dppt)Cl] complex
  作者：B. Machura、R. Kruszynski、J. Kusz

  DOI：10.1016/j.poly.2006.11.034

  日期：2007.5

  The reaction of the complex Re(CO)(5)Cl with 5,6-diphenyl-3-(2-pyridyl)-1,2,4-trazine (dppt) has been examined and the Re(CO)(3)(+) rhenium carbonyl - fac-[Re(CO)(3)(dppt)Cl] - has been obtained. The compound has been studied by IR, UV-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)(dppt)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) 2006 Elsevier Ltd. All rights reserved.
• Synthesis and structure of luminescent ReI(CO)3Cl complexes incorporating pyridyltriazine, pyrazinyltriazine and triazolopyridine chelation
  作者：Samir Das、Bikash Kumar Panda

  DOI：10.1016/j.poly.2006.01.028

  日期：2006.7

  The triazine and triazolo ligands (general abbreviations, L) used in the present work are pyridyltriazine (L-1), pyrazinyltriazine (L-2) and triazolopyridine (L-3), respectively. The reaction of Re(CO)(5)Cl with a slight excess of L in boiling benzene has furnished complexes of the type Re(CO)(3)Cl(L). In dichloromethane solution the complexes display a band of moderate intensity in the visible region: Re-I (CO)(3)Cl(L-1), 433 nm; Re-I(CO)(3)Cl(L-2) 451 nm and Re-I(CO)(3)(L-3) 440 nm. This band is tentatively assigned to a pi(Re) --> pi*(L) MLCT excitation. The solutions are also fluorescent, the emission peaks lying at 679, 671 and 592 nm, respectively. The fluorescence is believed to originate from the (MLCT)-M-3 state. The quantum yield in the three cases are 5.6 x 10(-4), 5.5 x 10(-4) and 0.036, respectively. Interestingly the L 3 complex is comparable with Ru(bpy)(3)(2+) with regard to quantum yield. The IR and H-1 NMR spectra of the chelates are reported. The complexes are electroactive in acetonitrile solution wherein an irreversible one-electron anodic oxidation (1.30-1.50 V) is observed cyclic voltammetrically. The X-ray structures of the L-1 and L-3 complexes have been determined revealing distorted octahedral ReC3N2Cl coordination spheres. The carbon monoxide ligands are facially disposed. In both complexes the chelate rings make a satisfactory plane (mean deviation 0.03 angstrom). The average Re-N, Re-C and Re-Cl lengths are unexceptional. (C) 2006 Elsevier Ltd. All rights reserved.