NbBr4[OCH2CH2OEt] | 1310341-75-3

• 英文名称: NbBr4[OCH2CH2OEt]
• CAS: 1310341-75-3
• 化学式: C₄H₉Br₄NbO₂
• 分子量: 501.637
• InChiKey: CEPJXJUJOWFIGT-UHFFFAOYSA-J

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

• 作为反应物：
  描述：

  NbBr4[OCH2CH2OEt] 在 水 作用下， 以 二氯甲烷 、 chloroform-d8 为溶剂， 生成 1,4-二氧六环 、 2-溴乙基乙基醚
  参考文献：
  名称：

  Further insights into the chemistry of niobium and tantalum pentahalides with 1,2-dialkoxyalkanes: Synthesis of bromo- and iodoalkoxides, spectroscopic and computational studies

  摘要：

  The room temperature reactions of a series of 1,2-dialkoxyalkanes ROCH2CH(R')OR" with MX5 (M = Nb, Ta; X = Br, I) in 1:1 ratio result in single C-O bond cleavage and high-yield formation of the halo-alkoxides MBr4[K-2-OCH2CH(R')OR"] or [Nbl(4){K-1-OCH2CH(R')OR")](2), and equimolar amounts of the corresponding alkyl halides RX. The reaction of NbBr5 with 1,2-climethoxyethane, dme, proceeds with preliminary formation of the ionic species (NbBr4(K-2-dme)(K-1-dme)][NbBr6], 3b, which has been identified by solution NMR at low temperature and conductivity analyses. The gas-phase structure of 3b has been optimized by DFT calculations, confirming that the dme ligands adopt bidentate and monodentate coordination, respectively. Although the formation of NbOBr3(dme), 4b, 1,4-dioxane and MeBr from NbBr5/dme (ratio 1:2) is an exoergonic process (calculated Delta G(r)(degrees) = -115.96 kcal mol(-1)), it is inhibited at room temperature. High temperature conditions enhance the production of 1,4-dioxane at the expense of selectivity. The dinuclear species NbOBr3(dme)NbBr5 (Nb-O-Nb), 5b, (X-ray) has been isolated in modest yield as byproduct of the room temperature reaction of NbBr5 with dme. In general, the 1:2 molar reactions of NbX5 (X = Br. I) with ROCH2CH(R')OR" occur with the exclusion of nearly one equivalent of organic reactant. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.03.005
• 作为产物：
  描述：

  乙二醇二乙醚 、 5-溴化铌 98 以 二氯甲烷 为溶剂， 以77%的产率得到NbBr4[OCH2CH2OEt]
  参考文献：
  名称：

  Further insights into the chemistry of niobium and tantalum pentahalides with 1,2-dialkoxyalkanes: Synthesis of bromo- and iodoalkoxides, spectroscopic and computational studies

  摘要：

  The room temperature reactions of a series of 1,2-dialkoxyalkanes ROCH2CH(R')OR" with MX5 (M = Nb, Ta; X = Br, I) in 1:1 ratio result in single C-O bond cleavage and high-yield formation of the halo-alkoxides MBr4[K-2-OCH2CH(R')OR"] or [Nbl(4){K-1-OCH2CH(R')OR")](2), and equimolar amounts of the corresponding alkyl halides RX. The reaction of NbBr5 with 1,2-climethoxyethane, dme, proceeds with preliminary formation of the ionic species (NbBr4(K-2-dme)(K-1-dme)][NbBr6], 3b, which has been identified by solution NMR at low temperature and conductivity analyses. The gas-phase structure of 3b has been optimized by DFT calculations, confirming that the dme ligands adopt bidentate and monodentate coordination, respectively. Although the formation of NbOBr3(dme), 4b, 1,4-dioxane and MeBr from NbBr5/dme (ratio 1:2) is an exoergonic process (calculated Delta G(r)(degrees) = -115.96 kcal mol(-1)), it is inhibited at room temperature. High temperature conditions enhance the production of 1,4-dioxane at the expense of selectivity. The dinuclear species NbOBr3(dme)NbBr5 (Nb-O-Nb), 5b, (X-ray) has been isolated in modest yield as byproduct of the room temperature reaction of NbBr5 with dme. In general, the 1:2 molar reactions of NbX5 (X = Br. I) with ROCH2CH(R')OR" occur with the exclusion of nearly one equivalent of organic reactant. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.03.005