A New Approach to the Application of Molecular Surface Electrostatic Potential in the Study of Detonation

Abstract

Abstract In a sample of 22 nitramines, the simplest features of surface electrostatic potentials (SEPs), their positive ( V S,max ) and negative ( V S,min ) extremes, are related to their detonation velocities, D , at maximal theoretical densities. The relationships between the V S,min and D values logically show the nitramino group as responsible for detonation initiation for these compounds. On the other hand, the V S,max values gave complicated relationships. As a criterion of the imbalance between the V S,max and V S,min extremes their sum was derived and used as a new simple characteristic of SEPs, V S,Σ . The V S,Σ values have close relationships with the D values and the corresponding relationships uniquely determine the nitramino grouping as a reactivity center for detonation of nitramines. This new criterion is shown to be the best SEP characteristic for the study of detonation initiation. In all the relationships mentioned in this study of nitramines, the increase in potentials and/or their sum correspond with an increase in the D values (energy content of molecules).