1-甲基-2,4-二硝基咪唑的晶体结构与热力学性质

摘要

1-Methyl-2, 4-dinitroimidazole(2 ,4-MDNI) was synthesized via nitration, thermal rearrangement and methylation with imidazole as primary material. The single crystal of 1-methyl-2, 4-MDNI was cultivated in acetone and its crystal structure was determined by a four-circle X-ray diffractometer. The results indicate that the crystal is orthorhombic, space group P212121 , with crystal parameters; a =6.215(12)(A), b=9.431 (19)(A), c=23.531 (5)(A), V = 1379.3(5) (A)3 ,α=β=γ= 90°, Dc =1.658 g·cm-3, Z = 8, F(000) =704 and μ=0.149 mm-1. The results reveal that 2,4-MDNI has good thermal stability, and exhibits different thermodynamic behavior under different conditions.%以咪唑为原料,经两步硝化、热重排、甲基化等反应合成了1-甲基-2,4-二硝基咪唑(2,4-MDNI).用丙酮培养了单晶,经四圆单晶X射线衍射仪测试得到了晶体结构:属正交晶系,P212121空间群,a=6.215(12)(A),b=9.431(19)(A),c=23.531(5)(A),V=1379.3(5)(A)3,p=1.658 g·cm-3,Z=8,F(000)=704,μ=0.149 mm-1.DSC和TG结果显示,2,4-MDNI外推起始分解温度为341℃,具有良好的热稳定性,在不同测试条件下,具有不同的热力学行为.