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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (23): 2645-2649.    下一篇

研究论文

1,4-二氢-5H-(二硝基亚甲基)-四唑(DNMT)的合成、晶体结构和热行为研究

佘剑楠a，徐抗震*,a,b，张 航c，黄 洁a，赵凤起b，宋纪蓉*,a   

  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西安近代化学研究所 西安 710065) (c延安大学化学化工学院 延安 716000)
  • 投稿日期:2009-06-10 修回日期:2009-07-01 发布日期:2009-08-03
  • 通讯作者: 徐抗震 E-mail:quakexu@sohu.com; xukz@nwu.edu.cn
  • 基金资助:

    国家自然科学基金(No.20803058)，陕西省自然科学基金(No.SJ08B10)和总装备部武器装备预研基金(No.9140C3503010905)

Preparation, Crystal Structure and Thermal Behavior of 1,4-Dihydro-5H-(dinitromethylidene)-tetrazole (DNMT)

She, Jiannana，Xu, Kangzhen*,a,b，Zhang, Hangc，Huang, Jiea ，Zhao, Fengqib，Song, Jirong*,a   

  1. (a Department of Chemical Engineering/Shaanxi Key Laboratory of Physico-inorganic Chemistry, Northwest University, Xi'an 710069) (b Xi'an Modern Chemistry Research Institute, Xi'an 710065) (c College of Chemistry and Chemical Engineering, Yan'an University, Yan'an 716000)
  • Received:2009-06-10 Revised:2009-07-01 Published:2009-08-03

PDF

2487

被引次数

15

利用1-氨基-1-肼基-2,2-二硝基乙烯(AHDNE)和亚硝酸钾在酸性水溶液中合成出了高能富氮化合物1,4-二氢- 5H-(二硝基亚甲基)-四唑(DNMT), 并在水溶液中培养出DNMT•2H2O单晶. 该晶体属正交晶系, 空间群为Pnma, 晶胞参数为: a＝10.392(2) Å, b＝15.809(4) Å, c＝5.0640(11) Å, V＝832.0(3) Å3, Dc＝1.629 g•cm－3, μ＝0.163 mm－1, F(000)＝432, Z＝4, R1＝0.0311, wR2＝0.0885. 运用Gaussian 03程序, 在6-311＋＋G**基组水平上, 用HF和B3LYP两种方法对DNMT分子进行了几何全优化和相应的电荷、轨道能量分析. 理论计算和热分析结果表明DNMT呈现较差的热稳定性.

关键词: 1,4-二氢-5H-(二硝基亚甲基)-四唑(DNMT), 1-氨基-1-肼基-2,2-二硝基乙烯(AHDNE), 晶体结构, 理论计算, 热行为

1,4-Dihydro-5H-(dinitromethylidene)-tetrazole was synthesized by mixing potassium nitrite and 1-amino-1-hydrazino-2,2-dinitroethene (AHDNE) in acetic aqueous solution. Crystal structure of DNMT•2H2O was determined by X-ray diffraction analysis. The crystal belongs to orthorhombic system, space group Pnma, with cell parameters: a＝10.392(2) Å, b＝15.809(4) Å, c＝5.0640(11) Å, V＝832.0(3) Å3, Dc＝1.629 g•cm－3, μ＝0.163 mm－1, F(000)＝432, Z＝4, R1＝0.0311 and wR2＝0.0885. The theoretical investigation of DNMT was carried out by HF/6-311＋＋G** and B3LYP/6-311＋＋G** methods, and the atomic charges and natural bond orbits have been analyzed. The results of theoretical investigation and thermal analysis indicate that DNMT presents lower thermal stability.

Key words: 1,4-dihydro-5H-(dinitromethylidene)-tetrazole (DNMT), 1-amino-1-hydrazino-2,2-dinitro- ethene (AHDNE), crystal structure, theoretical calculation, thermal behavior