多硝基双吡啶的合成、表征和理论研究(英)

A new compound N-(6-azido-3, 5-dinitropyridin-2-yl)-2, 6-diamine-3, 5-dinitropyridine(3) was designed and synthesized via C—N cross-coupling reaction and azide substitution reaction, using 2-amine-6-chloro-3, 5-dinitropyridine as a primary material with a total yield of 69%.Its structure was confirmed by 1H NMR, 13C NMR, MS and elemental analysis. Theoretical calculations at DFT-B3LYP/6-31G** level were performed. Results show that the detonation performance of compound 3 are detonation velocity D=7.89 km·s-1 and detonation pressure p=28.37 GPa, revealing that its detonation performance is better than that of 2, 4, 6-trinitrotoluene (TNT).