在线红外光谱技术研究乌洛托品与醋酸体系的反应

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700～2300cm-1处有新〖JP2〗的N-H键吸收峰出现，在1557cm-1处有-CO-2的吸收峰出现，HA C-N键在671cm-1和809cm-1〖JP〗处的吸收峰发生了红移，HAc的O-H键在3026cm-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。

Study on the Reaction of Hexamine and Acetic Acid System by Online Infrared Spectrum Technology

In the process of HMX commercial production, acetic acid is recycled, which may contain impurities such as HNO3 and H2O, 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 2700~2300cm-1, —CO-2 absorption peak appears at 1557cm-1, the hexamine C—N absorption peaks at 671cm-1 and 809cm-1 are shifted, the acetic acid O—H bond absorption peak at 3023cm-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.