Method of calculation of the heats of formation of new energetic compounds (containing NO₂and/or NF₂groups) by a benson's like additive scheme

Abstract In the present work, the origin of the energy content of some energetic molecules, the heats of formation of which have been previously determined, is analyzed in terms of stabilization energy (SE). This concept is shown to be very fruitful for describing the interactions between substituents and it is found that: (i) the global SE decomposes into local (one center) and non-local (polycenter) contributions and (ii) both contributions are reasonably transferable. These observations allow us to use a Benson's like additive scheme for estimating the gaseous heats of formation of new energetic molecules containing NO2 and/or NF2 groups, some examples of which are reported.