Effect of Isotopic Nitrogen Exchange on NTO Molecule-A DFT Approach

Abstract

5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO), is an insensitive energetic material. It is one of the most studied nitrotriazole type explosives. In the present study, a set of NTO molecules subjected to 15N exchange one at a time have been investigated in terms of energies within the realm of density functional theory at the level of B3LYP/6-311++G(d,p). The effect of isotopic exchanged type perturbation on the infra red frequencies and intensities have been searched. Also, the lactam/lactim tautomerism involving NTO and its 15N exchanged derivatives are studied and discussed.