International Journal of New Chemistry

1-10

Authors: Mohammad Reza Jalali Sarvestani; Roya Ahmadi

In 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 Cr3+ 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 Cr3+ selective potentiometric electrode. All calculations were applied by Density functional theory in the level of B3LYP / 6-31G(d).

18-25

Authors: Mohammad Reza Jalali Sarvestani; Tahereh Boroushaki; Mehdi Ezzati

In 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.

33-39

Authors: Mandana Pirahan Foroush; Laleh Alah Karam

In 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 (C60) 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.