Department of Chemistry, Institute for Computation in Molecular and Materials Science and, Nanjing University of Science and Technology, Nanjing, 210094, China.
J Mol Model. 2014 Sep;20(9):2441. doi: 10.1007/s00894-014-2441-z. Epub 2014 Sep 12.
Three novel explosives were designed by introducing N-oxides into 1,2,4-triazole: 1-amino-3,5-dinitro-1,2,4-triazole-2 N-oxide (ADT2NO), 1-amino-2,5-dinitro-1,2,4-triazole-3 N-oxide (ADT3NO), and 1-amino-3,5-dinitro-1,2,4-triazole-4 N-oxide (ADT4NO). Their detonation performance and sensitivity were estimated by using density functional theory and compared with some famous explosives like 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and 1-methyl-2,4,6-trinitrobenzene (TNT). All three designed molecules are more powerful than HMX and less sensitive than TNT, indicating that ADT2NO, ADT3NO, and ADT4NO have high detonation performance as HMX and low sensitivity as TNT, making them being very valuable and may be considered as the potential candidates of insensitive high explosives. Properly introducing N-oxides into the energetic triazole derivatives can generate some superior energetic compounds with both high explosive performance and reduced sensitivity.
三种新型含能化合物通过在 1,2,4-三唑中引入 N-氧化物设计得到：1-氨基-3,5-二硝基-1,2,4-三唑-2- N-氧化物（ADT2NO）、1-氨基-2,5-二硝基-1,2,4-三唑-3- N-氧化物（ADT3NO）和 1-氨基-3,5-二硝基-1,2,4-三唑-4- N-氧化物（ADT4NO）。通过密度泛函理论对它们的爆轰性能和感度进行了估算，并与一些著名炸药如 1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷（HMX）和 1-甲基-2,4,6-三硝基苯（TNT）进行了比较。所有三种设计的分子都比 HMX 更强大，比 TNT 更不敏感，这表明 ADT2NO、ADT3NO 和 ADT4NO 具有与 HMX 相当的高爆轰性能和与 TNT 相当的低感度，这使得它们非常有价值，可能被认为是钝感高爆炸药的潜在候选物。在含能三唑衍生物中适当引入 N-氧化物可以生成一些具有高爆炸性能和降低敏感性的优异含能化合物。
