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 includingrnnitroalkanes, nitramines and nitric esters. In an attempt to rationalize their values, correlationsrninvolving either the dissociation energy for the weakest bond in the molecule or the proportionrnof trigger linkages are investigated. The latter quantity happens to correlate fairly well withrnthermal stabilities. A simple model - based on kinetic parameters associated with the breakingrnof trigger linkages - allows the estimation of decomposition temperatures with an average absoluterndeviation from experiment <11 ℃ and no error >30 ℃, notwithstanding two outliers withrnerrors～70-80℃. The latter are associated with nitramines bearing esters or furazan moieties,rnwhich prove less stable than expected on the basis of their number of trigger linkages.