Molecular Structure, Theoretical Calculation and Thermal Behavior of DAG(NTO)

• 来源期刊: 中国化学(英文版)
• 年，卷（期）: 2008,（9）
• 页码范围: 1549-1554
• 页数: 6页
• 语种: 英文

摘要

A new compound,(NH2NH)2CNH+2C2N4O3Hˉ[DAG(NTO)],was prepared by mixing the NaNTO·H2O aqueous solution and diaminogannidine hydrochloride aqueous solution.Single crystals suitable for X-ray measurement were obtained by recrystaUization from water at room temperature.The crystal belongs to triclinic,space group P-1 with crystal parameters of a=0.6732(3)nm,b=0.6745(3)nm,c=0.9840(4)nm,a=88.309(7)°,β=77.255(6)°,y=86.520(7)°,V=4.349(3)nm3,Z=2,μ=0.144mm-1,F(000)=228,and Dc=1.674g/cm3.The theoretical investigation on DAG(NTO) as a structural unit was carried out by B3LYP,MP2 and HF methods with 6-31+G(d)basis set.The apparent activation energy and pre-exponential constant of the exothermic decomposition reaction of DAG(NTO)are 112.15 KJ·mol-1 and 109.603 s-1,respectively.The critical temperature of thermal explosion is 208.6℃.