高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

DNAZ酰基衍生物的分子结构及量子化学研究

马海霞, 严彪, 宋纪蓉, 吕兴强, 王连江   

  1. 西北大学化工学院, 陕西省物理无机化学重点实验室, 西安 710069
  • 收稿日期:2008-02-15 修回日期:1900-01-01 出版日期:2009-02-10 发布日期:2009-02-10
  • 通讯作者: 宋纪蓉

Molecular Structure and Quantum Chemical Investigation of Acyl Derivatives of DNAZ

MA Hai-Xia, YAN Biao, SONG Ji-Rong*, LÜ Xing-Qiang, WANG Lian-Jiang   

  1. College of Chemical Engineering, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an 710069, China
  • Received:2008-02-15 Revised:1900-01-01 Online:2009-02-10 Published:2009-02-10
  • Contact: SONG Ji-Rong

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被引次数

5

摘要： 合成了3,3-二硝基氮杂环丁烷(DNAZ)的酰基衍生物N-乙酰基-3, 3-二硝基氮杂环丁烷(ADNAZ)和N-甲酰基-3,3-二硝基氮杂环丁烷(FDNAZ), 并得到可用于X射线衍射的单晶. ADNAZ属于正交晶系, P212121空间群, 晶胞参数a=0.6844(3) nm, b=0.6994(3) nm, c=1.6948(6) nm, V=0.8112 nm3, Z=4. FDNAZ属于单斜晶系, P21/c空间群, 晶胞参数a=1.0322(4) nm, b=0.6054(2) nm, c=1.1268(4) nm, β=100.135(5)°, V=0.6932 nm3, Z=4. 用ADF(Amsterdam density functional)的DFT(Density functional theory)方法对两个化合物进行了几何优化和频率计算, 得到了其几何构型参数、原子Hirshfeld电荷、原子间Mayer键级和前线轨道能量及组成. 理论分析表明, 两个化合物中活性较大的原子均为酰基氧原子.

关键词: 3,3-二硝基氮杂环丁烷(DNAZ), 酰基衍生物, 分子结构, 密度泛函理论

Abstract: N-acetyl-3,3-dinitroazetidine(ADNAZ) and N-formyl-3,3-dinitroazetidine(FDNAZ), acyl derivatives of 3,3-dinitroazetidine(DNAZ) were prepared. Single crystals suitable for X-ray measurement were obtained. ADNAZ crystallizes in the orthorhombic system, space group P212121 with unit cell parameters a=0.6844(3) nm, b=0.6994(3) nm, c=1.6948(6) nm, V=0.8112 nm3 , Z=4. FDNAZ crystallizes in the monoclinic system, space group P21/c with unit cell parameters a=1.0322(4) nm, b=0.6054(2 ) nm, c=1.1268(4) nm, β=100.135(5)°, V=0.6932 nm3, Z=4. The density functional theory(DFT) method of the Amsterdam density functional(ADF) was used to calculate the geometry and frequency of the two derivatives. The geometry, Hishfeld charges of atoms, Mayer bond orders, frontier orbital energy and the main atomic orbital percentage were calculated. The analytical results indicate that the oxygen atom of acyl group is an active atom for ADNAZ and FDNAZ.

Key words: 3,3-Dinitroazetidine(DNAZ), Acyl derivatives, Molecular structure, Density functional theory

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