Simple method for prediction of activation energies of the thermal decomposition of nitramines

Abstract

A novel general method has been introduced to predict activation energies of thermal decomposition of nitramines as an important class of energetic compounds. It is shown that the activation energies of acyclic nitramines can be expressed as a function of optimized elemental composition. The resultant relationship as a core correlation can be corrected for cyclic nitramines that contain more than five member ring. R 2 value or the coefficient of determination of the new correlation is 0.94. The new correlation has the root mean square (rms) and the average deviations of 5.67 and 3.98 kJ/mol, respectively, for 14 nitramines with different molecular structures. The new method is also tested for some cyclic and acyclic nitramines with complex molecular structures, e.g. two new nitramines 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (HNIW) and 4,10-dinitro-2,4,6-tetroxa-4,10-diaazaisowurtzitane (TEX), so that it can predict relatively good results as compared to the experimental values.