多硝基双吡啶的合成、表征和理论研究（英文）  

Synthesis,Characterization and Theoretical Studies of Polynitro-bispyridines

作　　者：马丛明[1] 赵坤[1] 刘祖亮[1] 姚其正[1,2] 

机构地区：[1]南京理工大学化工学院,江苏南京210094 [2]中国药科大学药学院,江苏南京210009

出　　处：《含能材料》2015年第5期504-506,共3页Chinese Journal of Energetic Materials

基　　金：National Natural Science Foundation of China(21102125)

摘　　要：以2-氨基-6-氯-3,5-二硝基吡啶为原料,经C—N偶联反应和叠氮化取代反应,设计/合成了一种新化合物N-(6-叠氮基-3,5-二硝基吡啶-2-基)-2,6-二氨基-3,5-二硝基吡啶,总产率为69%。用1H NMR、13C NMR、质谱和元素分析鉴定了其结构,在DFT-B3LYP/6-31G**水平下预估该化合物的的爆速为7.89km·s-1,爆压为28.37GPa。表明,该化合物比2,4,6-三硝基甲苯(TNT)有更好的爆轰性能。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）.

关 键 词：含能化合物 多硝基双吡啶: 合成 

分 类 号：O626[理学—有机化学]