International Journal of New Chemistry

215-223

Authors: Azar Mohasseb

In this paper, the performance of carbon nanocone as an ideal adsorbent and sensing material for tetryl was investigated by density functional theory. For this aim, the structures of tetryl, carbon nanocone and their complexes were optimized geometrically. Afterwards, IR and FMO computations were done on them. The obtained thermodynamic parameters showed the interaction of carbon nanocone with tetryl is spontaneous, exothermic and experimentally possible. The Molecular orbital parameters like band gap, maximum transferred charge, electrophilicity, chemical potential and chemical hardness was also inspected and the results indicated that carbon nanocone can be used as an excellent sensing material for electrochemical detection of tetryl. The specific heat capacity values have also proved the heat sensitivity has abated after tetryl adsorption on carbon nanocone surface.

236-253

Authors: Ajoy Kumer; Sunanda Paul; Md. Nuruzzaman Sarker; Mohammad Jahidul Islam

In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) is starting from 11.19 to 4.00, which means that their chemical reactions change as soon as an anion change is done. Biological activity of predictions given by QSAR calculation is forecasted. Where the value of all the LogP that is available is positive, which indicates hydrophobic, on the other hand, PIC50 calculations are found that all the values below 5 are biologically active. To identify these molecules, computational data is used to determine the vibrational spectrum and electronic spectrum.

277-288

Authors: Golrokh Mahmoudzadeh

The purpose of this research is to provide a deeper understanding of the planar high- symmetry configuration instability. In the ideal case, the distortion corresponds to the movements of nuclei along normal modes that belong to non-totally symmetric irreps of the high symmertry (HS) point group of molecule. The analysis of the structural distortion from the HS nuclear arrangements of the JT active molecules presents a challenge because of the superposition of the effects produced by many different normal modes. It is shown that the instability of planar configurations of Tetrafluoroethylene radical anion, CF2 = CF2− molecule, leading to symmetry breaking and distortions is induced by the pseudo Jahn-Teller effect (PJTE). It was proved that the PJTE is the only source of instability of high-symmetry configurations of molecules . Therefore, the instability of planar configuration leading to symmetry breaking and distortions is induced by the pseudo Jahn-Teller effect (PJTE). In other words, in the studied molecule, descent in symmetry is associated with increasing the stability of molecule, i.e. the more curvature of the lower of curve have played a major role in stabilization energy so that the increasing of stability is attributed to the pseudo Jahn-Teller effect stablization energy (PJTE stabilization energy).

151-155

Authors: Ehsan Darouneh; Tahereh Pirhooshyaran; Hashem Shalagheh

The objective of this research was the economic analysis of two different methods for the clarification of sugarcane juice. The first method was the method of using 700 ppm of CaO (final pH=7.9) and 1 ppm of Separan flocculant which previouly was being used. The other method was using 500 ppm of CaO (final pH=7.4) and 3 ppm of Separan flocculant. This study was carried out on an industrial scale in the Karoon sugar industry in south west of Iran. The results showed that increasing the amount of Separan and reducing the amount of lime directly increases the purification and the brix of the juice besides reducing the amount of lime precipitation in the evaporators. Economic analysis of the total process showed that the second method of clarification was 5 % more economical.

163-177

Authors: Asadollah Beiraghi; Ali Reza Shirkhani; Azim Ziyaei Halimehjani

In this study a cloud-point extraction process using non-ionic surfactant Triton X-114 for extraction of mercury (II) from aqueous solutions was developed. The method is based on the complex formation of Hg (II) with benzyl (pyridin-2-yl) methylcarbamodithioate at pH 5.5. After preconcentration and dilution of the surfactant-rich phase, the enriched analyte was determined by spectrophotometer. The effects of different parameters such as concentration of surfactant, electrolyte, temperature and pH on the cloud point extraction were studied in detail and a set of optimum conditions were established. Under the optimum conditions, the calibration graph was linear in the range of 0.25–3 µg mL-1 with detection limit of 0.02 µg mL-1. The precision (R.S.D. %) for 1 µg mL-1 of Hg (II) was 1.6% (n=5) and the preconcentration factor was found to be 20. Under the presence of foreign ions, no significant interference was observed. Finally, the proposed method was applied successfully for the determination of Hg (II) in real water samples.

190-197

Authors: Azita Salimian

Vanadium oxide nanotubes belong to inorganic nanotubes. One inorganic nanotubes (WS2) synthesized in 1992.Vanadium oxide nanotubes discovared by spahr in 1998.Vanadium oxide nanotubes are used in chemical, bio, electronics and catalysts industry. Many applications of these nanotubes have not yet been discovered. Especially when these nanotubes are doped with different elements. The structure of these nanotubes is flexible. This makes it possible to explore different ideas. In this research study zirconium – doped vanadium oxide nanotubes (VONTs) with different percentages were synthesized. Zr-doped VONTs were performed by hydrothermal method. Zr-VONTs prepared (0, 2, 10, 20, 30, 50 and 60) %wt. The structure and morphology of the nanotubes were investigated by x- ray diffraction (XRD), scanning electron microscopy (SEM). The results showed that zirconium 2%wt doped VONTs complately but in others amount in addition doped, was forming zirconium oxide phase. Also with increase percent of doping Zr into vanadium oxide nanotubes were formed monoclinic structure of ZrO2.The increase of doping level of the ZrO2 phase leads to change interlayer distances.

66-75

Authors: Guhanathan Selvam; M.Sathiya Murugesan; Sangeetha Uthaikumar

The synthesis, structure and biological activity of carbazole compounds has been long focus of research interests in the field of medicinal chemistry. 5,8-dibromo-5,6-dihydro(3,2-a)carbazole A have prepared in good yield by a free radical bromination reaction of 8-bromo-5,6-dihydro9(3,2-a)carbazole with N-bromosuccinimide in carbontetrachloride at ambient temperature.. Compound 2 have prepared by free radical brimination method in carbontetrachloride at 40°C. Synthesis of compound C have carried out by free radical bromination with 5-bromo-1,2,3,4-tetrahydrocyclopenta(b)indole as reactant, in dichloromethane at ambient temperature. Compound 2, 4, and 6 were synthesized by N-bromoacetylation method using bromoacetylbromide as reactant. All the synthesized compounds were characterized and confirmed by various instrumental techniques Viz, UV-visible, FTIR, 1H NMR, 13C NMR and Mass spectroscopy. All the synthesized compounds were subjected to the antibacterial evaluation with standard Ciprofloxacin. The results showed that the synthesized compounds exhibit excellent antibacterial activity.

109-132

Authors: Mahdi Rezaei Sameti; Sedigheh Azadi doureh

In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular electrostatic potential (MEP) are calculated. The calculated results indicate that the adsorption energy values of NH2NO2 on the surface of pristine, As, B and B&As doped AlNNTs complex are negative and favorable in viewpoint of thermodynamic. Moreover the adsorption of NH2NO2 molecule on the surface of B&As doped AlNNTs is more stable and favorable than other models. It is notable that with doping B&As atoms in AlNNTs the deformation energy of NH2NO2 and nanotube are less than other models. The results of AIM and RDG outcomes demonstrate that nature of binding NH2NO2…AlNNTs is covalent bond type, indicates strong interactions. The results of NBO & Mulliken partial charge transfer, HOMO-LUMO, total charge transfer parameters (ΔN) and molecular electrostatic potential (MEP) display that the charge transfer occurred from NH2NO2 molecule toward nanotube surface and electrical properties of system change significantly from original state. The results of this study reveal that the B&As doped AlNNTs is a good adsorbent for NH2NO2 molecule.

143-150

Authors: Hoda Pasdar; Bahare Hedayati Saghavaz; Masoomeh Masoumi

The recovery of selenium from Iranian sar-cheshmeh copper anode slime has been investigated. Copper anode slimes are containing varying precious metals, such as: gold, silver, selenium and tellurium. They are being extracted as a by-product in the production process. Arsenic and antimony that present in anode slimes dissolved in 0.4 M KOH. Then, the alkaline roasting of anode slimes in the presence of Na2CO3 solubilized selenium. Various parameters such as time and temperature of alkaline roasting were studied. The results indicated that the optimum condition for the temperature and time of roasting found to be T=600C and time= 8 h respectively, and that optimum recovery of selenium was 98%.

1-13

Authors: Arumugam AP; Elango Govindan; Guhanathan - Selvam

A selected solid complex of the Schiff base ligand derived from Glutaric anhydride with Cu(II) ion was synthesized and characterized by FT-IR, Electronic, ESR Spectral Analyses, Magnetic susceptibility and Molar Conductance Measurements. The disappearance of ν(O-H) hydroxyl band of the phenolic and the lowering shift of the stretching frequency of the ν(CH=N) azomethine band in the ligand after complexation, indicated the coordination through the phenolic oxygen atom (after deprotonation) and azomethine nitrogen atom respectively of the Schiff base ligand. The lower values of molar conductance indicate the non-electrolytic nature of these complex. The ESR spectrum of the Copper complex has octahedral geometry. The Schiff base ligand and its complex further identified by 1H NMR, 13C NMR, SEM, EDX and molecular docking study.The anticancer potential of the Copper (II) complex was determined against A549 lung cancer cells, they exhibited appreciable anticancer activity. The in vitro cytotoxicity of the complex was examined against cancer cell line by MTT assay.The Schiff base Cu (II) complex was tested its cytotoxicity and found that the 50 percentage of activity inhibitory concentration (IC50) value around 91.25 percentage in 7.8 µg/ml.

23-33

Authors: Nastaran Parsafard; Mohammad Hasan Peyrovi; Zahra Mohammadian

The kinetics of toluene hydrogenation over Ni-supported catalysts with various supports was investigated under the wide range of conditions as 130 to 210 °C reaction temperature, 2.6×10-5 to 5.9×10-5 atm partial pressure of hydrogen and 1.4×10-9 to 3.7×10-8 atm partial pressure of toluene. For more study, two kinetics models were also selected and studied to describe the kinetics of this process. The modelling study indicates that the competitive adsorption mechanism provides a good fit towards the experimental data and allows to determine the kinetics parameters. According to these studies, Ni/HZSM-5(40 wt. %)-HMS catalyst has better performance than other prepared catalysts for the toluene hydrogenation process.

43-57

Authors: Amir Faravar; Mehrdad Manteghian

Prediction of the nucleation mechanism is one of the most critical factors in the design of a crystallization system. Information about the nucleation mechanism helps to control the size, shape, size distribution, and purity of the produced crystals. When the crystallization method is used for producing nanoparticles, the nucleation mechanism should be predicted. In this study, an empirical correlation based on the induction time, classical nucleation theory, and Kashchive model is used to determine the nucleation mechanism. Nanoparticles are produced in the presence of Cetyl Trimethyl Ammonium Bromide (CTAB) and the effect of CTAB on the induction time and the interfacial tensions of potassium chloride nanoparticles have been investigated. The obtained results demonstrated that the nucleation mechanism of potassium chloride nanoparticles is heterogeneous. This method is simple and can be applied at ambient conditions for synthesis other mineral nanoparticles. It can also be applied to study the induction time with high accuracy.

140-147

Authors: Zahra Heydari

In this article,the dissolution of Boric acid in different temperature conditions, with density functional theory (DFT) is studied. the Boric acid with chemical formula H3BO3 (sometimes written B(OH)3), and exists in the form of colorless crystals or a white powder that dissolves in water and produces Tetra hydroxy borate with the chemical formula [B(OH)4]− in different conditions of temperature, with density functional theory method were studied. For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, and then the calculation of the thermodynamic parameters performed on all of them. The amount of ∆H, ∆S and ∆G of this reaction at different temperatures in form of sum of parameters discrepancy in the products than reactants is obtained. And finally, the best temperature for the synthesis of explosiveaccording to the obtained thermodynamic parameters were evaluated.

159-171

Authors: Masoud Mohammadi Zeydi; Masoumeh Sedighi Gildeh

In this work, γ-Fe2O3@KSF as a stable heterogeneous and magnetic catalyst was prepared by the successive coating of γ-Fe2O3 shell on KSF core. The prepared reagent was characterized using different methods including FT-IR, XRD, TGA and SEM techniques and used for the one-pot synthesis of pyrano-pyrimidinone derivatives. All reactions were performed under mild conditions, during short reaction times in high yields. The catalyst could be easily recovered by an external magnet and reused several times without any considerable loss of its activity.

181-187

Authors: Elshadi Hegin; Jai Shalini; Alagappan Subramaniyan

Nanocomposites have improved aspect ratio and better mechanical properties when compared to the composites which had structures less than 100nm They are 1000 times tougher compared to conventional composites. Besides mechanical properties, nanocomposites also have improved electrical conductivity, thermal stability, chemically resistant, flame retardant and low permeability. TiO2 finds its best application in the field of photo catalytic activity and it is used in sunscreen lotions since it is resistant to UVA(315-400nm) and UVB(280-315nm). Fe2O3 is used as the pigment in construction of roof tiles, pavers, plaster etc. It is used as a polishing agent for glass, diamonds and it is dental abrasive. It is reported that a nanocomposites of TiO2- Fe2O3 have improved visible water light splitting, and photocatalytic degradation of pollutants.The acute toxicity of the oxide nanoparticles make them suitable for their applications.The objective of the present work is to synthesize composites of titanium dioxide -iron oxide by a simple sol gel route in laboratory scale and to validate them as nanoparticles for preparation of nanofluids.