ReCl3(nitrosyl)(OPPh3)(triphenylphosphine) | 209668-51-9

• 英文名称: ReCl3(nitrosyl)(OPPh3)(triphenylphosphine)
• CAS: 209668-51-9
• 化学式: C₃₆H₃₀Cl₃NO₂P₂Re
• 分子量: 863.153
• InChiKey: RJXXPTWEBZSNIO-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

• 作为反应物：
  描述：

  ReCl3(nitrosyl)(OPPh3)(triphenylphosphine) 、 三苯基膦 以 二氯甲烷 为溶剂， 以95%的产率得到trans-ReCl3(nitrosyl)(triphenylphosphine)2
  参考文献：
  名称：

  一些亚硝酰基rh配合物的新合成路线。[ReCl 3（NO）（PPh 3）2 ]和[ReCl 2（CO）（NO）（PPh 3）2 ]络合物的晶体，分子和电子结构

  摘要：

  检查了亚硝酰基rh（II）络合物[ReCl 3（NO）（OPPh 3）（PPh 3）]与三苯基膦，在PPh 3存在下的NaBH 4和在PPh 3存在下的CO的反应。亚硝酰基络合物[ReCl 3（NO）（PPh 3）2 ]（1），[ReCl 2（CO）（NO）（PPh 3）2 ]（2）和[ReH 2（NO）（PPh 3）3 ]·1 / 2C 6 H 6（3通过红外，紫外-可见，核磁共振（1 H和31 P）和磁化学测量来表征）。对于1和2，确定了电子，晶体和分子结构。

  DOI：

  10.1016/s0277-5387(99)00120-5
• 作为产物：
  描述：

  trans-[ReOCl3(PPh3)2] 、 氧化亚氮 以 二氯甲烷 为溶剂， 生成 ReCl3(nitrosyl)(OPPh3)(triphenylphosphine) 、
  参考文献：
  名称：

  Darstellung, Strukturen und EPR-Spektren der Rhenium(II)-Nitrosylkomplexe [Re(NO)Cl2(PPh3)(OPPh3)(OReO3)], [Re(NO)Cl2(OPPh3)2(OReO3)] und [Re(NO)Cl2(OPPh3)3](ReO4)

  摘要：

  The paramagnetic rhenium(II) nitrosyl, complexes [Re(NO)Cl-2(PPh3)(OPPh3)(OReO3)], [Re(NO)Cl-2(OPPh3)(2).(OReO3)], and [Re(NO)Cl-2(OPPh3)(3)](ReO4) are formed during the reaction of [ReOCl3(PPh3)(2)] with NO gas in CH2Cl2/EtOH. These and two other Re-II complexes with 5d(5) "low-spin"-configuration can be observed during the reaction EPR spectroscopically.Crystal structure analysis shows linear coordinated NO ligands (Re-N-O-angles between 171.9 and 177.3 degrees). Three OPPh3 ligands are meridionally coordinated in the final product of the reaction, [Re(NO)Cl-2(OPPh3)(3)][ReO4] (monoclinic, P2(1)/c, a = 13.47(1), b = 17.56(1), c = 24.69(2) Angstrom, beta = 95.12(4)degrees, Z = 4). [Re(NO)Cl-2(PPh3)(OPPh3)(OReO3)] (triclinic , a = 10.561(6), b = 11.770(4), c = 18.483(8) Angstrom, alpha = 77.29(3), beta = 73.53(3), gamma = 64.70(4)degrees, Z = 2) and [Re(NO)Cl-2(OPPh3)(2)(OReO3)] (monoclinic P2(1)/c, a = 10.652(1), b = 31.638(4), c = 11.886(1) Angstrom, beta = 115.59(1)degrees), Z = 4) can be isolated at shorter reaction times besides the complexes [Re(NO)Cl-3(Ph3P)(2)], [Re(NO)Cl-3(Ph3P).(Ph3PO)], and [ReCl4(Ph3P)(2)].

  DOI：

  10.1002/(sici)1521-3749(199810)624:10<1662::aid-zaac1662>3.3.co;2-l

文献信息

• The synthesis, spectroscopic characterisation, crystal and molecular structure of the [ReCl3(NO)(OPPh3)(pyz)] complex. DFT calculations for [ReCl3(NO)(OPPh3)(pyz)] and [ReCl3(NO)(OPPh3)(PPh3)]
  作者：B. Machura、M. Jaworska、R. Kruszynski

  DOI：10.1016/j.poly.2004.11.024

  日期：2005.1

  A new rhenium nitrosyl – [ReCl3(NO)(OPPh3)(pyz)] – has been obtained by two different routes: (i) in the substitution reaction of [ReCl3(NO)(OPPh3)(PPh3)] with pyrazine, and (ii) in the nitrosylation reaction of [ReOCl3(PPh3)2] by gaseous nitric oxide in the presence of an excess of pyrazine. The crystal, molecular and electronic structure of the [ReCl3(NO)(OPPh3)(pyz)] complex has been determined

  通过两种不同的途径获得了一种新的亚硝基rh-[ReCl 3（NO）（OPPh 3）（pyz）]：（i）在[ReCl 3（NO）（OPPh 3）（PPh 3）的取代反应中（ii）在过量吡嗪的存在下，通过气态一氧化氮在[ReOCl 3（PPh 3）2 ]的亚硝基化反应中进行。已确定[ReCl 3（NO）（OPPh 3）（pyz）]配合物的晶体，分子和电子结构。[ReCl 3（NO）（OPPh 3）（pyz）]已使用密度泛函理论（DFT）方法进行了检查。吡嗪配合物的UV-Vis光谱是根据基于时间依赖DFT方法（TDDFT）计算的[ReCl 3（NO）（OPPh 3）（pyz）]的电子跃迁进行了解释。本文还包括[ReCl 3（NO）（OPPh 3）（PPh 3）]的DFT和TDDFT计算结果。
• Synthesis, crystal, molecular and electronic structure of the [Re(NO)Cl2(PPh3)(PPh2py-P,N)] complex
  作者：B. Machura、R. Kruszynski

  DOI：10.1016/j.poly.2005.12.014

  日期：2006.6

  The reaction of the [ReCl3(NO)(PPh3)(OPPh3) complex with diphenyl(2-pyridyl)phosphine (PPh(2)py) has been examined and a novel ReNO}(6) rhenium nitrosyl - [Re(NO)Cl-2(PPh3)(PPh(2)py-P,N)] has been obtained. The compound has been studied by IR, UV-Vis spectroscopy and X-ray crystallography. The molecular orbital diagram of [Re(NO)Cl-2(PPh3)(PPh(2)py-P,N)] has been calculated with the density functional theory (DFT) method. The spin-allowed singlet-singlet electronic transitions of [Re(NO)Cl-2(PPh3)(PPh(2)py-P,N)] 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.