trans-bis(isothiocyanato)(meso-1,1,4,8,11,11-hexaphenyl-1,4,8,11-tetraphosphaundecane)iron(II) | 726174-30-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: trans-bis(isothiocyanato)(meso-1,1,4,8,11,11-hexaphenyl-1,4,8,11-tetraphosphaundecane)iron(II)
• 英文别名: trans-[Fe(NCS)2(meso-1,1,4,8,11,11-hexaphenyl-1,4,8,11-tetraphosphaundecane)]
• CAS: 726174-30-7；725745-25-5；726174-26-1
• 化学式: C₄₅H₄₄FeN₂P₄S₂
• 分子量: 856.732
• InChiKey: CHXNYRIKQFITKJ-UZPIOIRISA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  二氯甲烷 、 1,1,4,8,11,11-hexaphenyl-1,4,8,11-tetraphosphaundecane 、 potassium thioacyanate 、 iron(II) chloride 以 not given 为溶剂， 生成 trans-bis(isothiocyanato)(meso-1,1,4,8,11,11-hexaphenyl-1,4,8,11-tetraphosphaundecane)iron(II) 、 trans-bis(isothiocyanato)(rac-1,1,4,8,11,11-hexaphenyl-1,4,8,11-tetraphosphaundecane)iron(II) 、 trans-bis(isothiocyanato)(rac-1,1,4,8,11,11-hexaphenyl-1,4,8,11-tetraphosphaundecane)iron(II)*dichloromethane 、 cis-α-bis(isothiocyanato)(rac-1,1,4,8,11,11-hexaphenyl-1,4,8,11-tetraphosphaundecane)iron(II)*dichloromethane
  参考文献：
  名称：

  The Linear Tetraphos Ligand prP₄ (1,1,4,8,11,11-Hexaphenyl-1,4,8,11-tetraphosphaundecane, Ph₂PCH₂CH₂P(Ph)CH₂CH₂CH₂P(Ph)CH₂CH₂PPh₂):  Synthesis and Characterization of cis- and trans-[Fe(NCS)₂(prP₄)]^†

  摘要：

  The stereochemistry of prP(4) (1,1,4,8, 11, 1 1-hexaphenyl- 1,4,8, 1 1-tetraphosphaundecane) and its coordination properties in mononuclear complexes are explored. The free ligand is obtained as a mixture of meso and rac diastereomers from the reaction of dilithium 1,3-bis(phenylphosphido)propane-tetrakis(tetrahydrofuran) ("Lippp") with 2 equiv of 1-chloro-2(diphenylphosphino)ethane. Reaction of prP(4) with FeCl2 and KSCN leads to cis- and trans[Fe(NCS)(2)(prP(4))] complexes of the meso and the rac ligands; the composition of this mixture has been fully analyzed. The iron isothiocyanato complexes cis-alpha- and trans-[Fe(NCS)(2)(racprP(4))] have been characterized by X-ray structure determinations. The UP NMR spectrum of the free tetraphos ligand shows an AA'XX' coupling scheme with three groups of signals centered at -20.6 and -20.7 ppm and at -12.4 ppm, which belong to the rac and meso isomers, respectively. P-31 NMR spectra of the cis and trans iron isothiocyanato complexes of rac-prP(4) exhibit AA'XX' patterns as well, which can be reproduced by simulation. trans[Fe(NCS)(2)(meso-prP(4))] is identified by its P-31 NMR spectrum, which is similar to that of its rac counterpart. On the basis of NMR spectroscopy it is found that the cis-alpha complex of the rac ligand converts into the trans-rac complex with a half-life of approximately 2 days. Infrared and Raman spectra of the cis-alpha and trans isomers of [Fe(NCS)2(rac-prP4)] reveal characteristic differences in the region of the C-N stretching vibrations.

  DOI：

  10.1021/om030579k