The development of new stimuli-responsive materials with controllable properties has been highly desirable in the past decade owing to their increasing application demand in various areas. In this work, two...
Density functional theory studies on cyclic nitramines were performed at B3LYP/6-311G(d,p) level. The crystal structures were obtained by molecular packing calculations. Heats of formation (HOFs) were predicted through designed isodesmic reactions. Results indicate that the value of HOF relates to the number of =N-NO 2 group and aza nitrogen atom and increases with the augment of the number of =N-NO 2 group and aza nitrogen atom for cyclic nitramines. Detonation performance was evaluated by using the Kamlet-Jacobs equations based on the calculated densities and HOFs. All the cyclic nitramines exhibit better detonation performance than 1,3,5-trinitro-1,3,5triazacyclohexane and 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane. The stability of cyclic nitramines was investigated by the bond dissociation energies. The result shows that the increase of =NÀNO 2 group or aza nitrogen atom reduces the stability of the title compounds. These results provide basic information for molecular design of novel high energetic density materials.
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