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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (16): 1909-1914. 上一篇    下一篇

研究论文

嘧霉胺合成、晶体结构及量子化学计算

孙晓红*,1，李军锋2，刘源发3，马海霞2   

  1. (1西北大学化工学院化学研究所 西安 710069)
    (2西北大学化工学院 西安 710069)
    (3西北大学化学与材料科学学院 西安 710069)
  • 投稿日期:2010-12-08 修回日期:2011-05-05 发布日期:2011-05-19
  • 通讯作者: 孙晓红 E-mail:xhsun888@sohu.com
  • 基金资助:

    均四嗪类高能物的合成、量子化学计算、结构及热安全性研究

Synthesis, Crystal Structure and Quantum Chemical Calculation of Pyrimethanil

Sun Xiaohong*,1 Li Junfeng2 Liu Yuanfa3 Ma Haixia2   

  1. (1 College of Chemical Engineering, Chemical Research Institute, Northwest University, Xian 710069)
    (2 College of Chemical Engineering, Northwest University, Xian 710069 )
    (3 College of Chemistry and Materials Science, Northwest University, Xian 710069)
  • Received:2010-12-08 Revised:2011-05-05 Published:2011-05-19
  • Contact: SUN Xiao-Hong E-mail:xhsun888@sohu.com
  • Supported by:

    Studies on synthesis, quantum chemical investigation, structure and thermal safety performance of s-tetrazine high energetic materials

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825

被引次数

1

用自制的嘧霉胺在无水乙醇溶液中培养出单晶, 首次采用X射线单晶衍射法测定了嘧霉胺晶体结构, 其晶体属三斜晶系, 空间群为P2(1)/n. 晶胞参数为: a＝0.7532(1) nm, b＝1.1701(1) nm, c＝1.4640(2) nm, α＝68.361(2)°, β＝85.554(2)°, γ＝71.291(2)°, V＝1.1348(2) nm3, Dc＝1.166 g•cm－3, Z＝4, F(000)＝424, μ＝0.072 mm－1．对嘧霉胺进行了量子化学计算, 获得了优化构型|并对其分子总能量及前线轨道能量、原子净电荷分布进行了分析．

关键词: 嘧霉胺, 合成, 晶体结构, 量子化学计算

Pyrimethanil was prepared and the single crystal was obtained from the ethanol as solvent. The crystal structure of the pyrimethanil was detected by single crystal X-ray diffraction. The crystal belongs to triclinic symmetry with space group P2(1)/n and crystal parameters of a＝0.7532(1) nm, b＝1.1701(1) nm, c＝1.4640(2) nm, α＝68.361(2)°, β＝85.554(2)°, γ＝71.291(2)°, V＝1.1348(2) nm3, Dc＝1.166 g•cm－3, Z＝4, F(000)＝424, μ＝0.072 mm－1. A crystal unit of the title compound was selected as the initial structure, and it was fully optimized. The atomic charges, total energy and frontier orbital energy were also discussed.

Key words: pyrimethanil, synthesis, crystal structure, quantum chemical calculation