Hou Tianyang, Yuan Xiaofeng, Jiang Shuaijie, Xu Ze, Zhang Xiaopeng, Lu Ming, Xu Yuangang
School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Sci Rep. 2024 May 2;14(1):10120. doi: 10.1038/s41598-024-60741-z.
In this work, we realized the detection of diamino-pentazolium cation (DAPZ) in the reaction solution experimentally and proved it to be meta-diamino-pentazole based on the transition state theory. Quantum chemical methods were used to predict its spectral properties, charge distribution, stability and aromaticity. Considering that DAPZ has excellent detonation properties, it was further explored by assembling it with N, N and C(NO) anions, respectively. The results show a strong interaction between DAPZ and the three anions, which will have a positive effect on its stability. Thanks to the high enthalpy of formation and density, the calculated detonation properties of the three systems are exciting, especially [DAPZ][N] (D: 10,016 m·s; P: 37.94 GPa), whose actual detonation velocity may very likely exceed CL-20 (D: 9773 m·s). There is no doubt that this work will become the precursor for the theoretical exploration of new polynitrogen ionic compounds.
在本工作中，我们通过实验实现了对反应溶液中二氨基戊唑鎓阳离子（DAPZ）的检测，并基于过渡态理论证明其为间二氨基戊唑。采用量子化学方法预测了其光谱性质、电荷分布、稳定性和芳香性。鉴于DAPZ具有优异的爆轰性能，分别将其与N、N和C(NO)阴离子组装进行了进一步探索。结果表明DAPZ与这三种阴离子之间存在强相互作用，这将对其稳定性产生积极影响。由于高生成焓和密度，计算得到的这三个体系的爆轰性能令人兴奋，尤其是[DAPZ][N]（爆速D：10016 m·s；爆压P：37.94 GPa），其实际爆速很可能超过CL-20（D：9773 m·s）。毫无疑问，这项工作将成为新型多氮离子化合物理论探索的先驱。
