ReOCl3(2-(diethylaminomethyl)-4-methylphenol)(PPh3) | 257930-00-0

• 英文名称: ReOCl3(2-(diethylaminomethyl)-4-methylphenol)(PPh3)
• CAS: 257930-00-0
• 化学式: C₃₀H₃₄Cl₃NO₂PRe
• 分子量: 764.145
• InChiKey: FFOXREDIYHVYNX-UHFFFAOYSA-K

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：

  [ReOCl₃(PPh₃)₂] 、 2-diethylaminomethyl-4-methylphenol 在 Et₃N 作用下， 以 甲苯 为溶剂， 以53%的产率得到ReOCl3(2-(diethylaminomethyl)-4-methylphenol)(PPh3)
  参考文献：
  名称：

  Synthesis, molecular and crystal structure of the zwitterionic Re(V)–oxo complex ReOCl3(L)(PPh3) with L=2-(diethylaminomethyl)-4-methylphenol

  摘要：

  Ligand exchange between 2-(diethylaminomethyl)-4-methylphenol ((NOH)-O-o) and ReOCl3(PPh3)(2) yields green crystals of the zwitterionic complex ReOCl3((ONH)-N-o)(PPh3). The X-ray diffraction study reveals that the structure consists of monomeric units in which the distorted octahedral coordination around Re is provided by the oxo group, the three Cl atoms in a mer arrangement, the PPh3 ligand and the phenolate oxygen trans to the oxo group. The amino-phenol is monodentate via the phenolate oxygen, whereas the amine in the side-arm has been quaternized by migration of the phenol proton. The resulting ammonium group forms an intramolecular N-H ... Cl hydrogen bond with an adjacent Cl ligand, making the complex highly resistant to deprotonation. The H-1 NMR spectra indicate that the N-H proton is not labile in CDCl3. Electron delocalisation along the O=Re-O-C(phenolate) moiety via the sp-hybridised oxygen of the end-on coordinated phenolate would be consistent with the short Re-O(phenolate) distance of 1.915(3) Angstrom observed. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(99)00384-9