terephthalic acid bis-trideuteriomethyl ester | 853941-86-3

• 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: terephthalic acid bis-trideuteriomethyl ester
• 英文别名: Terephthalsaeure-hexadeuterodimethylester；Hexadeutero-dimethyl-terephthalat；Terephthalic acid dimethyl ester (D6)；bis(trideuteriomethyl) benzene-1,4-dicarboxylate
• CAS: 853941-86-3
• 化学式: C₁₀H₁₀O₄
• 分子量: 200.139
• InChiKey: WOZVHXUHUFLZGK-WFGJKAKNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  氘代甲醇 、 对苯二甲酸 在 氯化亚砜 作用下， 生成 terephthalic acid bis-trideuteriomethyl ester
  参考文献：
  名称：

  Effects of spin diffusion on spin–lattice relaxation in solid-state 2H MAS NMR spectroscopy

  摘要：

  Recently, there has been increased interest in using H-2 MAS NMR spectroscopy as an alternative to 'static' quadrupolar-echo NMR for studying dynamics in solids. Here we show that the phenomenon of enhanced spin diffusion as a result of n = 0 rotational resonance can lead to observation of a common spin-lattice (T-1) relaxation time for all deuterons. Thus, if rapidly relaxing groups are present, such as -CD3 or -ND3+ groups, then even highly immobile deuterons can exhibit T, relaxation times of similar to 1 s under MAS conditions, greatly facilitating data acquisition. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.cplett.2007.10.021

文献信息

• Catalysis of transesterification reactions by lanthanides – Unprecedented acceleration of methanolysis of aryl and alkyl esters promoted by La(OTf)<sub>3</sub> at neutral <sub>s</sub><sup>s</sup>pH and ambient temperatures
  作者：Alexei A. Neverov、Todd McDonald、Graham Gibson、R.S. Brown

  DOI：10.1139/cjc-79-11-1704

  日期：——

  La3+ catalysis of the methanolysis of the esters p-nitrophenyl, 2,4-dinitrophenyl, and phenyl acetate (1-3), phenyl benzoate (4), and ethyl, i-propyl, cyclohexyl, and tert-butyl acetate (5, 6a, 6b, 7) was studied at 25 degreesC as a function of (s)(s)pH and [La(OTf)(3)]. The active form of the catalyst is attributed to a dimethoxy-bridged dimer of stoichiometry (La3+)(2)(OCH3)(2), having maximum activity at (s)(s)pH 8 to 9. For preparative reactions, the active catalyst can be made in situ simply by adding 0.01 equiv of La(OTf)(3), and 0.01 equiv of NaOCH3 to a methanol solution containing the ester (1 M). Strong catalysis of methanolysis of both aryl and alkyl esters was observed, although tert-butyl acetate was inert. At (s)(s)pH 8.5, where the catalyst is maximally active, the transesterification reactions are accelerated by 40 000-fold to 18 000 000-fold in the presence of as little as 5 mM catalyst relative to the background reaction depending on the ester structure. A mechanism for catalysis of transesterification is presented wherein the reactive species is generated by breaking a single La-OCH3 bond of the dimethoxy-bridged dimer to reveal a nucleophilic metal-bound methoxide - Lewis acid La3+ electrophilic pair.
• Effects of spin diffusion on spin–lattice relaxation in solid-state 2H MAS NMR spectroscopy
  作者：Marica Cutajar、Moira H. Lewis、Stephen Wimperis

  DOI：10.1016/j.cplett.2007.10.021

  日期：2007.11

  Recently, there has been increased interest in using H-2 MAS NMR spectroscopy as an alternative to 'static' quadrupolar-echo NMR for studying dynamics in solids. Here we show that the phenomenon of enhanced spin diffusion as a result of n = 0 rotational resonance can lead to observation of a common spin-lattice (T-1) relaxation time for all deuterons. Thus, if rapidly relaxing groups are present, such as -CD3 or -ND3+ groups, then even highly immobile deuterons can exhibit T, relaxation times of similar to 1 s under MAS conditions, greatly facilitating data acquisition. (c) 2007 Elsevier B.V. All rights reserved.