Towards improved models to rationalize and estimate the decomposition temperatures of nitroalkanes, nitramines and nitric esters

摘要

Decomposition temperatures have been compiled for a set of 24 compounds including nitroalkanes, nitramines and nitric esters. In an attempt to rationalize their values, correlations involving either the dissociation energy for the weakest bond in the molecule or the proportion of trigger linkages are investigated. The latter quantity happens to correlate fairly well with thermal stabilities. A simple model - based on kinetic parameters associated with the breaking of trigger linkages - allows the estimation of decomposition temperatures with an average absolute deviation from experiment <11 °C and no error >30 °C, notwithstanding two outliers with errors～70-80°C. The latter are associated with nitramines bearing esters or furazan moieties, which prove less stable than expected on the basis of their number of trigger linkages.