Iranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72372220150501Study of Nitro Factor Dislodgement in Fox-727341960210.22034/ijnc.2015.19602ENFarrokh Roya NikmaramDepartment of Chemistry, Faculty of science, Islamic Azad University, Yadegar-e-Emam Branch, Tehran, IranJamshid NajafpourDepartment of Chemistry, Faculty of science, Islamic Azad University, Yadegar-e-Emam Branch, Tehran, IranBehzad SheikhDepartment of Chemistry, Faculty of science, Islamic Azad University, Yadegar-e-Emam Branch, Tehran, IranJournal Article20150601Since 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 NO<sub>2</sub>) 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 (-NO<sub>2</sub>) and amino (-NH<sub>2</sub>) 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.https://www.ijnc.ir/article_19602_3876e2bfea05fd38ac6d10b7c635a0f5.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72372220150501The Investigation of Pyrocatechol Electrochemical Mechanism in Presence of Nitrite Ion on Platinum Electrode35401960410.22034/ijnc.2015.19604ENMaryam HelmiDepartment of Chemistry, Faculty of Science, Islamic Azad University, University of Yadegar-e-Imam Khomeini Shahr-e-Rey Branch, ,Tehran, Iran.Ali MazloomifarDepartment of Chemistry, Faculty of Science, Islamic Azad University, University of Yadegar-e-Imam Khomeini Shahr-e-Rey Branch, ,Tehran, Iran.Ali ParsaDepartment of Chemistry, Faculty of Science, Islamic Azad University, University of Yadegar-e-Imam Khomeini Shahr-e-Rey Branch, ,Tehran, Iran.Journal Article20150601In this study, the electrochemical mechanism of catechol in presence and absence of nitrite ion, is investigated in phosphate buffer medium (pH=7) using platinum electrode through cyclic voltammetry method in various scan rates. Electrochemical oxidation of catechol showed how quinone has changed to o-benzoquinone and also how o-benzoquinone has reacted with nitrite ion and potential scan rate has effected on.https://www.ijnc.ir/article_19604_66de11636b9b7f4608391fc1ae956571.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72372220150501A DFT Study of the Nuclear Magnetic Properties of Fullerenes41491960610.22034/ijnc.2015.19606ENKhadijeh KalatehDepartment of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini(RAH) Shahre Rey Branch, Islamic Azad University,Tehran, Iran.Sara KheirollahpoorDepartment of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini(RAH) Shahre Rey Branch, Islamic Azad University,Tehran, Iran.Journal Article20150601The stable configurations, electronic structure and magnetic properties of B<sub>16</sub>N<sub>16</sub>, B<sub>8</sub>C<sub>24</sub>, Al and P inserted (BC<sub>3</sub>)<sub>8</sub> was studied by performing density functional theory (DFT) calculations of the NMR parameters. The results indicate that B<sub>8</sub>C<sub>24</sub> 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 B<sub>8</sub>C<sub>24</sub> 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 B<sub>8</sub>C<sub>24</sub> inserted with Al and P atoms possess a C<sub>3v</sub> local symmetry with special chemical shifts patterns. Theoretical analyses by molecular orbital under C<sub>3v</sub> 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.https://www.ijnc.ir/article_19606_cdfabdba2ca25c98b8938827ffcc62a6.pdf