Water molecules can significantly increase the explosive sensitivity of Nitrotriazolone (NTO) in storage and transport

Abstract Density functional theory studies are performed to take into account the effect on the stabilities of the molecular structures and mechanisms of intermolecular proton transfer in isolated, mono- and dehydrate nitrotriazolone complexes. The geometries of the local minima and transition states were optimized without imposing symmetry restrictions by the gradient procedure at the DFT levels of theoretical parameters and then were verified by natural bond orbital calculations. All values of total energies have been corrected for zero point energy contributions. The density functional theory predicts the height of the proton transfer barrier for mono- dehydrated nitrotriazolone complex to be approximately three and four times lower for the dehydrated nitrotriazolone and the keto-enol tautomer’s reactions respectively, compared with non-water assisted processes.