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科研进展

Molecular design of tetranitro-biimidazole derivatives as potential nitrogen-rich high energy materials

In this study, the density functional theory calculations at the B3LYP/aug-cc-pVDZ level have been carried out to explore the structure and explosive properties of amino-, nitro-, nitramine, trinitromethyl and fluorodinitromethyl substituted biimidazoles.

All compounds have quite high theoretical density (1.76–1.97 g/cm3), and basically fall under two space groups of P21 and P21/c. Heat capacity, entropy and enthalpy are found to increase quantitatively with the elevated temperature. Incorporating -C(NO2)3 and -CF(NO2)2 into biimidazoles is helpful for increasing density and detonation performance. The title compounds exhibit highly positive HOFs, high densities and powerful detonation properties, and also behave excellent performance compared with the well-known explosives RDX, HMX and CL-20. The designed molecules possess good thermal stability as evidenced from BDEs which vary from 223.588 to 240.464 kJ·mol1, they all meet the stability requirements of HEDMs. It is found that with the number of nitro groups increasing onto the 4,4’,5,5’-tetranitro-2,2’-1H,1’H-2,2’-biimidazole ring, the density and HOF increase obviously, while the BDE and H50 decrease apparently. Considering various aspects comprehensively, the 4,4’,5,5’-tetranitro-2,2’-1H,1’H-2,2’-biimidazole derivatives show better structure stability and detonation performance, and the stability of them increases in order: T3<T1<T2<T6<T5<T4. The designed compounds have successfully enriched the bicyclic chemistry connected by -C-C-, which also happens to form the stably conjugated structures with the help of biimidazole. Moreover, these compounds are worthy of further study, since some of them (e.g. T5 and T6) may be good potential candidates for HEDOs.

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