2-偕二硝甲基-5-烷氧基四唑的合成

以2-偕二硝甲基-5-硝基四唑(HDNMNT)和醇钠为原料,合成出2-偕二硝甲基-5-甲氧基四唑(DNMMOT)、2-偕二硝甲基-5-乙氧基四唑(DNMEOT)、2-偕二硝甲基-5-异丙氧基四唑(DNMPOT)、2-(2-偕二硝甲基四唑-5-氧基)乙醇(SDEH)以及1,2-双(2-偕二硝甲基四唑-5-氧基)乙烷(DEH)5种化合物,产率分别为91.6%、92.1%、91.7%、31.7%及57.4%。采用红外光谱、核磁共振、元素分析及液相色谱质谱联用技术等对其结构进行了表征,并推测该反应机理为HDNMNT与醇钠的亲核取代反应。采用B3LYP方法预估了这5种2-偕二硝甲基-5-烷氧基四唑化合物的爆轰性能,发现DEH与RDX爆速和爆压相当。

Synthesis of 2-Dinitromethyl-5-alkoxytetrazole

Five novel 2-dinitromethyl-5-alkoxytetrazole compounds, 2-dinitromethyl-5-methoxytetrazole(DNMMOT), 2-dinitromethyl-5-ethoxytetrazole (DNMEOT), 2-dinitromethyl-5-isopropoxytetrazole (DNMPOT), 2-(2-dinitromethyl tetrazole-5-yloxy)ethanol (SDEH)and 1, 2-bis (2-dinitromethyl tetrazol-5-yloxy)ethane (DEH)were synthesized from the reaction of 2-dinitromethyl-5-nitrotetrazole (HDNMNT)with sodium alkoxide with yields of 91.6%, 92.1%, 91.70%, 31.7%, 57.4%, respectively. Their structures were characterized by IR, NMR, elemental analysis and HPLC-MS, and their detonation performances were predicted by B3LYB method. Results show that reaction mechanism is nucleophilic substitution between HDNMNT and sodium alkoxide. The detonation velocity and pressure of DEH estimated are 8676 m·s^-1 and 34.39 GPa, which can be compared to RDX.