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| 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 | |
| 引用本文： | 佘剑楠,徐抗震,张航,黄洁,赵凤起,宋纪蓉. 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[J]. 化学学报, 2009, 67(23): 2645-2649 |
| 作者姓名： | 佘剑楠 徐抗震 张航 黄洁 赵凤起 宋纪蓉 |
| 作者单位： | 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 2. 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;西安近代化学研究所,西安,710065 3. 延安大学化学化工学院,延安,716000 4. 西安近代化学研究所,西安,710065 |
| 基金项目： | 国家自然科学基金(No.20803058);;陕西省自然科学基金(No.SJ08B10);;总装备部武器装备预研基金(No.9140C3503010905);;西北大学研究生科研实验基金(No.08YSY19)资助项目 |
| 摘 要： | 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 |
| 收稿时间： | 2009-06-10 |
| 修稿时间： | 2009-07-01 |
Preparation, Crystal Structure and Thermal Behavior of 1,4-Dihydro-5H-(dinitromethylidene)-tetrazole (DNMT) |
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| She Jiannan,Xu Kangzhen,Zhang Hang,Huang Jie,Zhao Fengqi,Song Jirong. Preparation, Crystal Structure and Thermal Behavior of 1,4-Dihydro-5H-(dinitromethylidene)-tetrazole (DNMT)[J]. Acta Chimica Sinica, 2009, 67(23): 2645-2649 | |
| Authors: | She Jiannan Xu Kangzhen Zhang Hang Huang Jie Zhao Fengqi Song Jirong |
| Affiliation: | 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 |
| Abstract: | 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·2H_2O was determined by X-ray diffraction analysis. The crystal belongs to orthorhombic system, space group Pnma, with cell parameters:a=10.392(2)(A),6=15.809(4)(A),c=5.0640(11)(A),V=832.0(3) (A)~3,D_c=1.629 g·cm~(-3),μ=0.163 mm~(-1),F(000)=432,Z=4,R_1=0.0311 and wR_2=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. |
| Keywords: | 1,4-dihydro-5H-(dinitromethylidene)-tetrazole(DNMT) 1-amino-1-hydrazino-2,2-dinitroethene(AHDNE) crystal structure theoretical calculation thermal behavior |
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