Screening for energetic compounds based on 1,3-dinitrohexahydropyrimidine skeleton and 5-various explosopheres: molecular design and computational study.

ABSTRACT: In this paper, twelve 1,3-dinitrohexahydropyrimidine-based energetic compounds were designed by introducing various explosopheres into hexahydropyrimidine skeleton. Their geometric and electronic structures, heats of formation (HOFs), energetic performance, thermal stability and impact sensitivity were discussed. It is found that the incorporation of electron-withdrawing groups (-NO₂, -NHNO₂, -N₃, -CH(NO₂)₂, -CF(NO₂)₂, -C(NO₂)₃) improves HOFs of the derivatives and all the substituents contribute to enhancing the densities and detonation properties (D, P) of the title compounds. Therein, the substitution of -C(NO₂)₃ features the best energetic performance with detonation

SUBMITTER: Duan B 

PROVIDER: S-EPMC7589465 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature