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有机化学
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有机化学 ›› 2005, Vol. 25 ›› Issue (01): 120-124. 上一篇    下一篇

研究简报

三[2-(2'-肟亚甲基苯氧基)乙基]胺的合成、表征及量化研究

王军*,1,2，姜岷1，徐虹1，周华1   

  1. (1 南京工业大学制药与生命科学学院 南京210009)
    (2 江苏警官学院科技系 南京 210012)
  • 收稿日期:2004-03-25 修回日期:2004-07-21 发布日期:2004-12-30
  • 通讯作者: 王军

Syntheses, Characterization and Quantum Chemical Study of Tris{2-[2-(N-hydroxyiminomethyl)phenzoxy]ethyl}amine

WANG Jun*,1,2,JIANG Min1,XU Hong1,ZHOU Hua1   

  1. (1 College of Life Science and Pharmaceutical Engineering, Nanjing University of Technology, Nanjing 210009)
    (2 Department of Forensic science, Jiangsu Police Institude, Nanjing, Jiangsu, 210012)
  • Received:2004-03-25 Revised:2004-07-21 Published:2004-12-30
  • Contact: WANG Jun

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被引次数

2

合成了三[2-(2'-肟亚甲基苯氧基)乙基]胺, 测定了其IR, NMR和单晶结构, 晶体C27H30N4O6属三斜晶系, 空间群R-3r, 晶胞参数为: a＝1.9100(2) nm, b＝1.9100(2) nm, c＝1.9100(2) nm, ＝109.500(2), ＝109.500(2). ＝109.500(2), Z＝6. 结构解析最终一致性因子R1＝0.0568, wR2＝0.1766. 分子间通过氢键和范德华力形成3D网状超分子结构. 使用HyperChem6.0程序中半经验ZINDO/1方法和G98量子化学程序包, 在B3LYP/6-311G**基组水平上对化合物电荷分布进行了量子化学计算.

关键词: 单晶, 席夫碱, 肟, 三[2-(2'-肟亚甲基苯氧基)乙基]胺, 量化计算

The new complex tris{2-[2-(N-hydroxyiminomethyl)phenzoxy]ethyl}amine has been synthesized and characterized by IR, NMR spectra and single-crystal X-ray analysis. The compound crystallizes in the triclinic system, space group R-3r, with lattice parameters a＝1.9100(2) nm, b＝1.9100(2) nm, c＝1.9100(2) nm, ＝109.500(2), ＝109.500(2), ＝109.500(2), Z＝6, R1＝0.0568, wR2＝0.1766. In the crystal lattice, the molecules form a three-dimensional network structure through hydrogen bonds. The C—H…O and the C—H…N intermolecular hydrogen bonds connect the title complex to yield cubic supramolecular structure. Charge distribution of the title complex was investigated by quantum chemical semi-empirical method ZINDO/1 using HyperChem6.0 program and G98 with B3LYP/6-311G** basis sets.

Key words: Schiff base, quantum chemical, oxime, single crystal, Tris{2-[2-(N-hydroxyiminomethyl)phenzoxy]ethyl}amine