Theoretical study of initial decomposition process of NTO dimer

Abstract

The 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) dimer reaction path to produce CO₂ in the gas phase by using density functional theory (DFT) is described. Ab initio DFT calculations were used to study the structures and energies of the reactants, products, intermediate products and transition states for the dimer reaction mechanism. It has been found that there is a reaction path for the production of CO₂ through the dimer reaction with a potential energy barrier of 87.8 kcal mol⁻¹ at the B3LYP/6-31G(d,p) level of theory. This study has revealed a series of NTO dimer reaction paths through 4 intermediates and 5 transition states with the evolution of nitroso-TO, CO₂, N₂, HONO and HCN in that order. This seems to suggest that CO₂ is produced through a cluster of NTO in the gas phase.