N-(2-氨基苄基)-1-氮杂-18-冠-6 | 1024698-87-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: N-(2-氨基苄基)-1-氮杂-18-冠-6
• 英文名称: N-(2-aminobenzyl)-1-aza-18-crown-6
• CAS: 1024698-87-0
• 化学式: C₁₉H₃₂N₂O₅
• 分子量: 368.473
• InChiKey: ZPNITTOAGGTDOA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.17
• 重原子数：
  26.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  75.41
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  europium(III) perchlorate hydrate 、 N-(2-氨基苄基)-1-氮杂-18-冠-6 、 水杨醛 在 (C₂H₅)3N 作用下， 以 异丙醇 为溶剂， 以10%的产率得到[Eu(N-(2-salicylaldiminatobenzyl)-1-aza-18-crown-6)(OH2)](ClO4)2*3H2O
  参考文献：
  名称：

  Conformational study of lanthanide(III) complexes of N-(2-salicylaldiminatobenzyl)-1-aza-18-crown-6 by using X-ray and ab initio methods

  摘要：

  A structural study of lanthanide complexes with the deprotonated form of the monobracchial lariat ether N-2-salicylaidiminatobenzyl-aza-18-crown-6 (L-4) (Ln = La(III)-Tb(III)) is presented. Attempts to isolate complexes of the heaviest members of the lanthanide series were unsuccessful. The X-ray crystal structures of [Pr(L-4)(H2O)](ClO4)(2)center dot H2O center dot C3H8O and [Sm(L-4)(H2O)](ClO4)(2) center dot C3H8O show the metal ion being bound to the eight donor atoms of the ligand backbone. Coordination number nine is completed by the oxygen atom of an inner-sphere water molecule. Two different conformations of the crown moiety (labelled as A and B) are observed in the solid state structure of the Pr(III) complex, while for the Sm(III) complex only conformation A is observed. The complexes were also characterized by means of theoretical calculations performed in vacuo at the HF level, by using the 3-21G* basis set for the ligand atoms and a 46 + 4f(n) effective core potential for lanthanides. The optimized geometries of the Pr(III) and Sm(III) complexes show an excellent agreement with the experimental structures obtained from X-ray diffraction studies. The calculated relative energies of the A and B conformations for the different [Ln(L-4)(H2O)](2+) complexes (Ln = La, Pr, Sm, Ho or Lu) indicate a progressive stabilization of the A conformation with respect to the B one upon decreasing the ionic radius of the Ln(III) ion. For the [Ln(L-4)(H2O)](2+) systems, most of the calculated bond distances between the metal ion and the coordinated donor atoms decrease along the lanthanide series, as usually observed for Ln(Ill) complexes. However, our ab initio calculations provide geometries in which the Ln-O(5) bond distance [O(5) is an oxygen atom of the crown moiety] increases across the lanthanide series from Sm(III) to Lu(III). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2008.01.004