1-甲基-3,4-二硝基吡唑的合成、性能及晶体结构

Synthesis,Performance and Crystal Structure of 1-Methyl-3,4-dinitropyrazole

以3,4-二硝基吡唑(DNP)为原料,通过甲基化制备了1-甲基-3,4-二硝基吡唑(MDNP),采用熔点测定、红外光谱、核磁共振等对目标产物结构进行了表征。室温下培养了MDNP的单晶,用X-射线四圆衍射仪测定了其单晶结构,用DSC法研究了MDNP的热性能,用Kamlet公式计算了MDNP的爆速和爆压。结果表明,该晶体属单斜晶系,空间群P 2 1/n,晶胞参数为a=0.726 3nm,b=1.514 3nm,c=1.036 8nm,V=1.123 4nm3,Z=4,D=1.480g/cm3,F(000)=520。MDNP有良好的热稳定性,爆速和爆压分别为6.14km/s、17.0GPa,是具有潜在应用价值的含能材料。

1-Methyl-3,4-dinitropyrazole（MDNP）was synthesized via methylation using 3,4-dinitropyrazole（DNP） as starting material.The structure of the target product was characterized by melting point determination,IR spectrometry and nuclear magnetic resonance etc.The single crystal of MDNP is cultured at room temperature and its structure was determined by a four-circle X-ray diffractometer.The thermal performance of MDNP was studied by DSC.The detonation velocity and detonation pressure of MDNP were calculated by Kamlet formula.Results show that the crystal is monoclinic,space group P 21/n with cell parameters of a =0.7263 nm,b =1.514 3 nm,c =1.0368 nm,V = 1.123 4 nm3 ,Z = 4,D = 1.480 g/cm3 ,F （0 0 0 ）= 520.MDNP has good thermal stability.The detonation velocity and detonation pressure are 6.14km/s and 17.0GPa,respectively.It is an energetic material with potential application value.