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化学学报
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化学学报 ›› 2008, Vol. 66 ›› Issue (12): 1399-1404. 上一篇    下一篇

研究论文

1-氨基-1-肼基-2,2-二硝基乙烯(AHDNE)的合成、 晶体结构和理论计算

常春然a 徐抗震*,a 宋纪蓉a,b 严 彪a 马海霞a
高红旭c 赵凤起c   

  1. (a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)
    (b故宫博物院文物保护科技部 北京 100009)
    (c西安近代化学研究所 西安 710065)
  • 投稿日期:2007-10-16 修回日期:2008-02-10 发布日期:2008-06-28
  • 通讯作者: 徐抗震

Preparation, Crystal Structure and Theoretical Calculation of 1-Amino-1-hydrazino-2,2-dinitroethene

CHANG, Chun-Ran a XU, Kang-Zhen *,a SONG, Ji-Rong a,b YAN, Biao a
MA, Hai-Xia a GAO, Hong-Xu c ZHAO, Feng-Qi c   

  1. (a Department of Chemical Engineering/Shaanxi Key Laboratory of Physico-Inorganic Chemistry,
    Northwest University, Xi’an 710069)
    (b Conservation Technology Department, the Palace Museum, Beijing 100009)
    (c Xi’an Modern Chemistry Research Institute, Xi’an 710065)
  • Received:2007-10-16 Revised:2008-02-10 Published:2008-06-28
  • Contact: XU, Kang-Zhen

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599

被引次数

36 | 8

利用1,1-二氨基-2,2-二硝基乙烯(FOX-7)和水合肼在水体系中合成了1-氨基-1-肼基-2,2-二硝基乙烯(AHDNE), 并在甲醇溶液中培养出可用于X射线衍射的单晶. 晶体属正交晶系, 空间群为Pnma, 晶胞参数为: a＝0.6283(4) nm, b＝0.7713(5) nm, c＝1.2280(8) nm, a＝b＝g＝90°, V＝0.5950(7) nm3, Dc＝1.821 g/cm3, μ＝0.171 mm－1, F(000)＝336, Z＝4, R1＝0.0489, wR2＝0.1456. 选取标题化合物的一个结构单元作为初始模型, 运用Gaussian 03程序, 在6-311＋G(d)的基组水平上, 用HF, MP2以及B3LYP三种计算方法对标题化合物进行了几何全优化, 并对其成键情况及自然键轨道(NBO)进行了分析.

关键词: 1-氨基-1-肼基-2,2-二硝基乙烯(AHDNE), 1,1-二氨基-2,2-二硝基乙烯(FOX-7), 水合肼, 晶体结构, 理论计算

1-Amino-1-hydrazino-2,2-dinitroethene (AHDNE) was synthesized by mixing hydrazine hydrate and FOX-7 in water. Single crystals suitable for X-ray measurement were obtained by slow evaporation of the solvent methanol at room temperature, which belong to an orthorhombic system with space group Pnma and cell parameters of a＝0.6283(4) nm, b＝0.7713(5) nm, c＝1.2280(8) nm, α＝β＝γ＝90°, V＝0.5950(7) nm3, Dc＝1.821 g/cm3, μ＝0.171 mm－1, F(000)＝336, Z＝4, R1＝0.0489, and wR2＝0.1456. The theoretical investigation of the title compound as a structural unit was carried out by HF/6-311＋G(d), MP2/6-311＋G(d) and B3LYP/6-311＋G(d) methods, and the atomic charges and natural bond orbital were analyzed.

Key words: 1-amino-1-hydrazino-2,2-dinitroethene (AHDNE), 1,1-diamino-2,2-dinitroethene (FOX-7), hydrazine hydrate, crystal structure, theoretical calculation