Nitro derivatives of triazetidine: potential high energy density materials.

In a continuing effort to evaluate the properties of new possible high energy density materials, we have calculated the optimized geometries and thermodynamic properties of a series of nitro derivatives of triazetidine, c-CH2 (NH)3 . After evaluating approximately 50 different levels of NO2 substitution and conformations, we predict that several nitrotriazetidine compounds show some significantly desirable HEDM properties. Graphical abstract The triazetidine molecule, the parent structure for a series of new hypothetical high energy densitymaterials with various NO2 content.