Relationship Between the Electrostatic Sensitivity of Nitramines and Their Molecular Structure

Abstract

Abstract In this paper, a new approach is introduced to predict the electrostatic sensitivity of nitramines on the basis of their molecular structure. The ratio of carbon to oxygen and the existence of two specific structural parameters can be used for the prediction of the electrostatic sensitivity of nitramines. The results are also compared with quantum mechanical computations from [9] so that the new method gives better predictions with respect to the measured data. Electrostatic sensitivities calculated by the new method for two new nitramines CL‐20 [2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane] and TNAZ [1,3,3‐trinitroazatidine] are also close to the experimental data.