Synthesis, Crystal Structure, Theoretical Calculation and Thermal Behavior of DNAZ•NTO

被引：6

作者：

Li Zhaona ^{[1
]}

Ma Haixia ^{[1
]}

Yan Biao ^{[1
]}

Guan Yulei ^{[1
]}

Song Jirong ^{[1
,2
]}

机构：

[1] Northwest Univ, Coll Chem Engn, Shaanxi Key Lab Physicoinorgan Chem, Xian 710069, Shaanxi, Peoples R China

[2] Palace Museum, Conservat Technol Dept, Beijing 100009, Peoples R China

来源：

CHINESE JOURNAL OF CHEMISTRY | 2009年 / 27卷 / 11期

基金：

中国国家自然科学基金;

关键词：

3,3-dinitroazetidine (DNAZ); 3-nitro-1,2,4-triazol-5-one (NTO); crystal structure; theoretical calculation; thermal behavior; MOLECULAR-STRUCTURE; 3-NITRO-1,2,4-TRIAZOL-5-ONE; PERFORMANCE; KINETICS; SALT;

D O I：

10.1002/cjoc.200990383

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

DNAZ-NTO was prepared by mixing 3,3-dinitroazetidine (DNAZ) and 3-nitro-1,2.4-triazol-5-one (NTO) in ethanol solution. Single crystals suitable for X-ray measurement were obtained, which belong to monoclinic. space group P2(1)/n With unit Cell parameters of a = 1.4970(4) nm, b = 0.6325(2) nm, c = 2.2347(7) nm, beta = 96.55(1)degrees, V = 2.1022(11) nm(3) D-c = 1.752 g.cm(-3), F(000) = 1136 and Z=8. Based on the analysis of the molecule structure, the theoretical investigation of the title compound was carried out at B3LYP/6-311+ +G** levels. and the natural atomic charge and natural bond orbital analysis were performed. The interaction between the cation and anion was also discussed. The thermal behavior of DNAZ-NTO was carried Out by DSC and TG/DTG techniques The apparent activation energy (E.) and pre-exponential constant (A) of the main exothermic decomposition reaction were obtained.

引用

页码：2284 / 2290

页数：7

共 30 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].