Synthesis, Crystal Structure, Theoretical Calculation and Thermal Behavior of DNAZ·NTO
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, β=96.55(1)°,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_a) and pre-exponential constant (A) of the main exothermic decomposition reaction were obtained.
作 者： LI, Zhaona MA, Haixia YAN, Biao GUAN, Yulei SONG, Jirong 作者单位： LI, Zhaona,MA, Haixia,YAN, Biao,GUAN, Yulei(College of Chemical Engineering, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi'an, Shaanxi 710069, China)SONG, Jirong(College of Chemical Engineering, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi'an, Shaanxi 710069, China;Conservation Technology Department, the Palace Museum, Beijing 100009, China)
刊 名： 中国化学（英文版） SCI 英文刊名： CHINESE JOURNAL OF CHEMISTRY 年，卷(期)： 2009 27(11) 分类号： O6 关键词： 3,3-dinitroazetidine (DNAZ) 3-nitro-1,2,4-triazoi-5-one (NTO) crystal structure theoretical calculation thermal behavior