COMPUTATIONAL INVESTIGATION OF NITROGLYCOL (EGDN), ETHYLENEDINITRAMINE (EDNA) AND THEIR SULFUR ANALOGS (THIONITRATES)

摘要

Some energetic materials, ethane 1,2-dyl dinitrate (EGDN) (1), N,N'-(ethane-1,2-diyl)dinitramide (EDNA) (2), and some possibly energetic materials, S,S'-ethane-1,2-diyl dinitrothioate (3), S-2-(nitroamino)ethyl nitrothioate (4), 2-(nitrothio)ethyl nitrate (5), 2-(nitroamino)ethyl nitrate (NENA) (6) , have been considered, their univalent charged forms (-1, +1) are also investigated quantum chemically, using density functional theory (DFT-UB3LY/6-311+G (d,p)). Various geometrical parameters and energies have been obtained and discussed. In order to compare the thermal stabilities of them, homolytic bond dissociation energies (C-C, C-N, C-O, C-S, N-NO_2, O-NO_2 and S-NO_2) are computed by using DFT. Also, detonation performances were evaluated within the limitations the Kamlet-Jacobs equations, based on the quantum chemically calculated densities and heat of formation values.