The Change of Energy of Atoms at the FOX-7 Isomerization

In this research, the energies of atoms at the isomerization of 1,1-diamino-2,2-dinitroethene (FOX-7) to Nitrite isomer and Hydrogen transfer isomer have been investigated using Density Functional Theory (DFT) at the level of Quantum mechanics calculation of B3LYP/aug-cc-pVDZ. The study of energies of atoms using Quantum Theory Atoms in Molecules (QTAIM), shows the variations of the energy of atoms from FOX-7 to the product. The connected Carbon atom to NO2 group and also Nitrogen of NO2 have the most contribution at the processing of the formation of Nitrite isomer and transition state from FOX-7. At the formation of H-transfer isomer from FOX-7, the role of Nitrogen atoms of NO2 and NH2 groups at the trance position are important; but the changes of the energy of connected Carbon atom to NO2 group and also Oxygen of this group are notable in this process. The difference in energy of structures at the QTAIM analysis has been compared with DFT results.