应用密度泛函理论,在B3PW91/631G++(d,p)水平下,分析了合成1,3,4,5,7,8六硝基八氢化二咪唑[4,5b：4ˊ,5ˊe]吡嗪2,6(1H,3H)N,Nˊ二亚硝胺(ONIP)时可能产生的不同数量硝基取代的中间产物,并分析了在相同数量的硝基取代时,中间产物可能具有的同分异构体的热力学选择性,确认了热力学选择下的反应历程。比较了4~8个硝基取代中间产物的结构性能数据,计算结果表明,超过四硝基取代后,特别是六硝基中间产物,具有良好的爆轰性能,同时稳定性远超ONIP,并且更易于合成。%The intermediate products of N,Nˊ(1,3,4,5,7,8hexanitrooctahydrodiimidazo[4,5b:4ˊ,5ˊe] pyrazine2,6(1H,3H)diylidene)dinitramide(ONIP) were studied via quantum chemistry method. When the ONIP is not nitrified completely, several intermediate products under different degree of nitrification are obtained. And what’ s more, each intermediate has several isomers. We used the Gaussian 03 software to research these isomers. The thermodynamic selective products could be identified. Then the structures, density and some other important properties were calculated under B3PW91 level and 631G++(d,p)basis set with density functional theory. The results showed that the intermediate with six nitro groups owns very good detonation performance. It may be easier to be synthetized than ONIP, and more inactive than ONIP.
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