| 136087-94-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 136087-94-0；99243-30-8
• 化学式: C₂₆H₂₂Br₃OP₂Re
• 分子量: 838.327
• InChiKey: CTYWROYDMFUESU-CSVSGXLVSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  8.14
• 重原子数：
  33.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  铼,三溴羰基二(三苯基胂)- 、 顺-1,2-双(二苯基膦)乙烯 以 二氯甲烷 为溶剂， 以44%的产率得到
  参考文献：
  名称：

  New complexes of rhenium-(V) or -(III) with various diphosphines or bis(diphenylphosphino)methane monoxide: crystal structure of mer-[ReCl₃(dppm-PP′)(dppom-P)][dppm = Ph₂PCH₂PPh₂, dppom = Ph₂PCH₂P(O)Ph₂]

  摘要：

  Treatment of [ReOCl3(AsPh3)2] or [ReOBr3(AsPh3)2] with the diphosphines, Ph2PCH2PPh2 (dppm), Ph2PC(= CH2)PPh2 (vdpp), cis-Ph2PCH = CHPPh2 (dppen), or Ph2PCHMePPh2 (1,1'-dppe) gave complexes of the type [ReOX3(L-L)] (L-L = chelating diphosphine, X = Cl or Br), in high yield. Treatment of [ReOCl3(AsPh3)2] with an excess of dppm at 20-degrees-C caused some reduction to give a mixture of two rhenium(III) complexes [ReCl3(dppm-PP')(dppom-P)] 2a [dppom = Ph2PCH2P(= O)Ph2] and [ReCl3(dppm-PP')(dppm-P)] 3a, which was difficult to separate. Treatment of [ReOCl3(AsPh3)2] with 2 mol of dppm in hot benzene gave pure 2a, whilst treatment of [ReCl3(NCMe)(PPh3)2] with 4-5 mol equivalents of dppm in hot benzene gave 3a in excellent yield. The tribromide analogue [ReBr3(dppm-PP')(dppom-P)] was prepared by heating [ReOBr3(dppm-PP')] with dppm. On treating [ReBr3(NCMe)(PPh3)2] with dppm, [ReBr3(dppm-PP')(dppm-P)] was formed but this was contaminated with the isomeric salt [ReBr2(dppm-PP')2]Br from which it could not be separated; however the NMR parameters for both components were assigned. The pure salt [ReBr2(dppm-PP')2]BPh4 was prepared from the mixture. In their H-1 NMR spectra, these rhenium(III) complexes show large paramagnetic shifts for the methylene protons of the chelated dppm and for some of the ortho-protons. Some of these resonances were assigned using two-dimensional correlation spectroscopy and nuclear Overhauser effect experiments. Crystals of complex 2a are monoclinic, space group P2(1)/n, with a = 1147.7(4), b = 2315.5(6), c = 2069.7(6) pm, beta = 91.76(3)-degrees and Z = 4; final R factor 0.0465 for 6150 observed reflections. The structure shows octahedral co-ordination with a mer arrangement of chlorines, a chelated dppm and a monodentate dppm monoxide, with the P = O group unco-ordinated.

  DOI：

  10.1039/dt9910001519