Theoretical study of initial decomposition process of NTO dimer

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 d escribed. Ab initio DFT calculations were used to study the structures and energies of the reactants, products, intermediate products and transition s tates for the dimer reaction mechanism. It has been found that there is a r eaction path for the production of CO2 through the dimer reaction with a po tential energy barrier of 87.8 kcal mol(-1) at the B3LYP/6-31G(d,p) level o f theory. This study has revealed a series of NTO dimer reaction paths thro ugh 4 intermediates and 5 transition states with the evolution of nitroso-T O, CO2, N-2, HONO and HCN in that order. This seems to suggest that CO2 is produced through a cluster of NTO in the gas phase.