Prediction of enthalpies of sublimation of high-nitrogen energetic compounds: Modified Politzer model.

In the framework of the Politzer approach, the improved electrostatic potential model for estimating enthalpies of sublimation of nitrogen-rich energetic compounds is proposed on the basis of reliable experimental enthalpies of sublimation for 185 compounds. The accuracy of predicted values is estimated to be within ±20kJ/mol. The model was applied to estimate the solid phase enthalpies of formation of some tetrazole-, tetrazine-, furazan-, and furoxan-based energetic compounds.

Accurate prediction of enthalpies of formation of organic azides by combining G4 theory calculations with an isodesmic reaction scheme.

Accurate gas-phase enthalpies of formation (ΔfH298°) of 29 azides are recommended by combining G4 theory calculations with an isodesmic reaction approach. The internal consistency over a set of ΔfH298° values was achieved by sequential adjustment of their values through the isodesmic reactions. The HN₃ was chosen as a key reference compound.