Trigger bond analyses of some nitroaromatic compounds using wiberg bond index calculations

Trigger bond analysis in energetic materials refers to the study of how an explosive is triggered and how the reaction starts. Energetic materials are defined as chemical substances that release energy rapidly under certain conditions and often cause explosive reactions. Trigger bond analyses are aimed at identifying the factors involved in the initiation of explosive materials. These analyses can be performed by examining the internal structure, chemical bonds, reaction kinetics and trigger conditions of the explosive material. Trigger bond analyses constitute an important area of research to improve the safety of explosive materials and prevent their uncontrolled detonation. In this master's thesis, the geometry and wiberg bond index values of nitrobenzene, trinitrobenzene, toluene, trinitrotoluene, hexanitrostilbene, nitrotriazolone, picric acid, RDX energetic molecules were investigated using density functional method (DFT). For this purpose, the structures of the compounds to be studied were prepared using the Gauss View program. The files prepared here were taken into theoretical calculations using the Gaussian program. The theoretical results obtained were compared with experimental data from the literature and the accuracy of the theoretical method was demonstrated. In particular, it was found that the wiberg bond index value of the C-NO2 bond plays an important role in the explosion mechanism.