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Chin. J. Org. Chem. ›› 2005, Vol. 25 ›› Issue (01): 120-124. Previous Articles     Next Articles

Reports

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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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