International Journal of New Chemistry

65-72

Authors: Reza Bari; Peyman Moradi; Masumeh Ghaleh Ghobadi

The aim of this study is to verify the amount of nitrate absorption on Latium composite over active carbon in which pH parameters, temperature, pollutant concentration, contact time for absorbent were considered. It was determined that optimum condition for absorbent are pH=3, T= 0 ˚C and initial concentration of solution=10 ppm, then absorption parameters verified and after drawing absorption isotherms (Langmuir, freundlich) in nitrate absorption process it was evident that languir model had the most conformity with experimental data gained Latium composite on active carbon

79-82

Authors: leila shamsabadi

In this research at the first 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), Thermodynamic Properties was determined and the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. In another part, the core and the valence electrons of atoms were compared. This drug as a major therapeutic category is antidepressant drug. In this study of fullerenes, we used nano drug carriers. The data in tables and graphs and shapes were compared and discussed.

50-54

Authors: Mohamad Kiya Karimi Raja; Roya Ahmadi

The project is comparing three types of calculation derived graphene. To evaluate the effect of silicon element to Thermochemistry parameters of absorption of prolin in these derivatives. These derivatives of graphene carbon prolin connection made, the difference is only the position of prolin (named GPC1 , GPC2 , GPC3). But in other Derivations first put silicon instead of carbon position, then is added to the silicon(named GPSi1 , GPSi2 , GPSi3).

61-64

Authors: Masoomeh Khoshnoodi; Dariush Farkhani; Mohsen Sargordan-Arani

Nitro catechols via 2 hydroxyl group and a nitro group have a wide range of functions including reagents form stable complexes with more than 40 elements in the fields of analytical chemistry, biochemistry, coordination chemistry, environmental chemistry, atrium exploration, organic chemistry, pharmacy, etc. Moreover, the nitro to amine recovery has a potential function in different fields. In recent years the use of various nitration factors including metal nitrates with environmentally friendly features, and in order to reduce pollution as an alternative to nitric acid/ sulfuric acid has been reported. High-performance trivalent bismuth nitrate nitration has been reported in the literature. In this work, impregnated nitrate bismuth on solid montmorillonite KSS and KSF in catechol ring nitration was used in conditions of largely different polarity solvents. Under the condition of the use of montmorillonite KSF as the solid phase and dichloromethane solvent, conversion of catechol to nitrate derivatives will be quantitative.

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.

1-7

Authors: Khadijeh Kalateh; Arezou Abdolmanafi

The absorption of the H2S on the small boron nitride fullerene (B12N12) and its Al-inserted analog was theoretically analyzed by density functional theory. The structural stability was based on the minimum energy and non-complex vibrational frequencies. Different sites and orientations of H2S, using the monomer unit, were considered. Compared with the weak physisorption on the pristine B12N12, the H2S molecule presents strong physisorption on both Al-inserted fullerene, as indicated by the calculated geometrical structures and electronic properties for these systems. It is suggested that the Al-inserted B12N12 presents high sensitivity to H2S. Based on calculated results, the Al-inserted B12N12 is expected to be a potential novel sensor for detecting the presence of H2S.

17-26

Authors: Roya Ahmadi  ; Alireza Rezaie Asl

In this research at the first Enalapril drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G* quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. In another part, the valence electrons of atoms were compared. this drug as a major therapeutic category is Antihypertensive drug. In this study of fullerenes, we used nano drug carriers. The data in tables and graphs and shapes were compared and discussed.