Iranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72375120180101Evaluating the Performance of 2,3-dihydro-1H-phenothiazine-4(5aH)-one as an Ionophore in Construction of a Cation Selective Electrode by Density Functional Theory1103098510.22034/ijnc.2018.30985ENMohammad Reza Jalali SarvestaniYoung researchers and elits club, islamic azad university, yadegare imam khomeini (rah) share-rey branchRoya AhmadiDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranJournal Article20180319In this study, the complexation of 2,3-dihydro-1H-phenothiazine-4(5aH)-one with 14 various cations were investigated by density functional theory. At the outset, the structures of the ligand, different cations and their derived complexes were optimized geometrically. Then, IR calculations were performed on them in order to acquire the formation enthalpy and Gibbs free energy values. The obtained results substantiate that 2,3-dihydro-1H-phenothiazine-4(5aH)-one forms the strongest and the most stable complex with Cr<sup>3+</sup> cation. In addition, this ligand demonstrates an eminent selectivity toward chromium (III) ions. In this regard, it can be used as an electroactive sensing material in developing a Cr<sup>3+</sup> selective potentiometric electrode. All calculations were applied by Density functional theory in the level of B3LYP / 6-31G(d). https://www.ijnc.ir/article_30985_eb8048cedeff34f067cdefe714567611.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72375120180101Computational Study of the Mass, Volume and Surface Effects on the Energetic Properties of RDX Derivatives with Different Fullerenes (C20, C24 and C60)11173229410.22034/ijnc.2018.32294ENSomayeh PourkarimDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranHamideh ShahzadDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranJournal Article20180903In this study derivatives of energetic matter RDX with Fullerenes has different carbon in different temperature conditions, by Using density functional theory Were studied. For this purpose, at the first, the materials were geometrical optimized, then the calculation related to thermodynamic parameters on all of them were done. Then the process of changes parameters dependents on energy including capacity specific heat, enthalpy, entropy, Gibbs free energy towards Molecular mass, volume molecule, measured level in this study at Certain temperature, relative to each other Was evaluated.https://www.ijnc.ir/article_32294_72e5537b6c71cceb663debe01b189ed9.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72375120180101The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study18253229510.22034/ijnc.2018.32295ENMohammad Reza Jalali SarvestaniYoung researchers and elits club, islamic azad university, yadegare imam khomeini (rah) share-rey branchTahereh BoroushakiDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranMehdi EzzatiDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranJournal Article20180903In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (TEX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the material on both sides were geometrically optimized reaction, then the calculation of the thermodynamic parameters was performed on all of them. The values of ΔH, ΔG, ΔS the reaction at different temperatures for different products together, these parameters in the raw material is obtained. And finally, the best temperature for the synthesis of derivatives of explosives, according to the results of thermodynamic parameters were evaluated.https://www.ijnc.ir/article_32295_af993e7eb0df14edf1ee2b837accb514.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72375120180101The Energetic, Check of Derived Boron Nitride Nano- cage with (HMX) in Different Conditions of Temperature by Density Functional Theory Method26323229610.22034/ijnc.2018.32296ENMehdi EzzatiDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranRoya AhmadiDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranTahereh BoroushakiDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranElaheh Sadat MirKamaliDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranBehnam FarhangDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranJournal Article20180903In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (HMX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the material on both sides were geometrically optimized reaction, then the calculation of the thermodynamic parameters was performed on all of them. The values of ΔH, ΔG, ΔS the reaction at different temperatures for different products together, these parameters in the raw material is obtained. And finally, the best temperature for the synthesis of derivatives of explosives, according to the results of thermodynamic parameters were evaluated.https://www.ijnc.ir/article_32296_600ba07ab22b85e38e1ceb4835c3f1c7.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72375120180101Theoretical Study of Chemical Properties of Fulleromethyldopa and Derivatives33393229810.22034/ijnc.2018.32298ENMandana Pirahan ForoushDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranLaleh Alah KaramDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranJournal Article20180903In recent years, many studies have been done on structure of fullerene derivatives as medicine nano-carrier compounds. In this work mechanical quantum calculations in theory level of B3lyp/6-31g* and HF/6-31G in the gas phase were performed on structural of methyl dopa (MD) and fulleromethyle dopa (FMD) with different halogen substitutions. In the other hand some different properties such as HOMO and LUMO levels, Chemical hardness, Energy gap, Conductivity, ΔNmax and Dipole moment value were studied. Also the activity of chemical sites such as acid and base site and the hydrogens of benzene ring were investigated. The result showed that the value of energy gap and chemical hardness decreased by linking structure of methyl dopa to fullerene (C<sub>60</sub>) and the value of Chemical potential, ΔNmax and Dipole moment were increased in fullerene methyl dopa (FMD). However, after binding of methyldopa to fullerene, acidic sites, it is more acidic than before link. And the activities of the alkali site are reduced. These structures showed that change in substitution (X=F, Cl, Br and H) changed values of these parameters. These changes show dependency of the results on power of electro negativity and atomic radius of substitution X. Finally, the data were compared and discussed.https://www.ijnc.ir/article_32298_d192bb3fb2e10732610318ef00cc836b.pdf