International Journal of New Chemistry

27-34

Authors: Farrokh Roya Nikmaram; Jamshid Najafpour; Behzad Sheikh

Since FOX-7 (1, 1-diamino-2, 2-dinitroethylene) is a relatively new energetic material, little is known about its physical and chemical properties. Therefore, first-principles quantum chemical calculations are used to predict the energies of atoms of FOX-7. Under gentle heating (thermolysis) is likely to cause hydrogen transfer between molecules, producing highly reactive chemical species. Conversely, rupture of a C-nitro bond (resulting in the production of NO2) requires a large amount of energy, suggesting that this reaction is more likely to occur when the explosive has been subjected to shock or impact. The FOX-7 molecule consists of nitro (-NO2) and amino (-NH2) functional groups attached to a carbon (C-C) backbone. The close proximity of amino hydrogens to nitro oxygens has prompted speculation that the stability of FOX-7 is due to hydrogen bonding within the molecule. However, part of the increased stability can be attributed to other electronic effects. It is well known that the presence of amino groups tends to desensitize nitro-aromatic molecules to shock or impact initiation. In this research, based on scan calculations fox-7 did that. On the basis of calculations of the scan in order to dislodge fox-7 was operating Nitro. And check of the molecule energy changes accepted. This operating Nitro dislodge was carried out in two ways. So as a result we reached two independent. These two results help us properties of the fox-7 molecules and the same acetylene discovered.

41-49

Authors: Khadijeh Kalateh; Sara Kheirollahpoor

The stable configurations, electronic structure and magnetic properties of B16N16, B8C24, Al and P inserted (BC3)8 was studied by performing density functional theory (DFT) calculations of the NMR parameters. The results indicate that B8C24 has semiconductivity property and be effectively modified by inserting groups due to the introduction of certain impurity states within the band gap of the pristine nanostructure, thereby reducing the band gaps. The band gap B8C24 cage is reduced from 2.18 eV to 1.96 (for Al-inserted) and 1.76 eV (for P-inserted), respectively. The calculation of chemical shielding (CS) tensors shown that the B8C24 inserted with Al and P atoms possess a C3v local symmetry with special chemical shifts patterns. Theoretical analyses by molecular orbital under C3v symmetry explain the impurity energy levels and chemical sheilding tensors.The present results are expected to open a way to change the electronic and magnetic properties of studied nanocages, which is helpful to design or develop novel nanodevices based on these structures.