在线红外光谱技术研究乌洛托品与醋酸体系的反应

摘要

生产奥克托今(HMX)的过程中,醋酸是回收循环利用的,其中可能含有HNO3和H2O等杂质,因此醋酸与乌洛托品(HA)的反应会影响HMX生产工艺稳定性.采用在线红外光谱技术针对HA和醋酸体系的反应进行研究,结果表明:HA加入醋酸中后,在2 700-2 300 cm-1处有新的N-H键吸收峰出现,在l 557 cm-1处有-CO2-的吸收峰出现,HA C-N键在671 cm-1和809 cm-1处的吸收峰发生了红移,HAc的O-H键在3 026 cm-1处的吸收峰发生了红移,HA和醋酸反应生成了盐.同时利用高斯软件包对HA、醋酸以及HA醋酸盐进行了结构优化,结果显示HA醋酸盐能稳定存在.高斯模拟计算的结果与试验分析结果一致.%In the process of HMX commercial production, acetic acid is recycled, which may contain impurities such as HNO3 and H2O, so the reaction of acetic acid with hexamine may influence the stability of HMX production process. The online infrared spectrum technology was used to study the reaction of the hexamine and acetic acid system. The results show that, after the hexamine is added in the acetic acid, new N-H bond absorption peaks appear at the range of 2 700 ~ 2 300 cm-1, -CO2- absorption peak appears at 1 557 cm-1, the hexamine C-N absorption peaks at 671 cm-1 and 809 cm-1 are shifted, the acetic acid 0-H bond absorption peak at 3 026 cm-1 is shifted. The hexamine reacts with acetic acid to form the salt. The structures of hexamine, acetic acid and the hexamine acetate were optimized by use of Gaussian package. The results show that the hexamine acetate is stable. Gaussian simulation results are consistent with the experimental results.