TY - JOUR AU - Lemi Türker PY - 2022/08/01 Y2 - 2024/03/29 TI - Effect of Isotopic Nitrogen Exchange on NTO Molecule-A DFT Approach JF - Earthline Journal of Chemical Sciences JA - EJCS VL - 8 IS - 2 SE - Articles DO - 10.34198/ejcs.8222.193204 UR - https://earthlinepublishers.com/index.php/ejcs/article/view/562 AB - 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. ER -