Explanation of the relation between atomic oxygen and energy contents released from combustion of nitro compounds using PM3 method

Abstract

The goal of this work is to diagnostic the high energy content of 1 , 3, 3 trinitroazetidine (TNAZ) by follows the decomposition pathways to investigate the endothermic and exothermic reactions due to study the potential energy surfaces (PES) . Dissociation of this compounds based on changes in molecular geometry which was accomplished by stepwise increasing of bond lengths (assumed during combustion process ) in addition to changes in bond angles which produce new isomers by rearrangement phenomena. This job was carried out by using PM3 calculations which is one of the semiempirical molecular modeling.