Journal of Physical and Theoretical Chemistry
Volume:5 Issue: 2, Summer 2008

Oximes were oxidized to the corresponding carbonyl compounds in good to high yields by ecofriendlyand green oxidant, H202 catalyzed by Montmorillonite K-10 supported Mangenese(II)Chloride. The structures of these compounds were favorably compared with the results of ab initiocalculations at three temperatures. Computational methods allow for the visualization of largeamounts of structural data and the generation of related conformations for statistical and dynamicanalyses. Clearly, further studies and trapping experiments are necessary to support thismechanism and to account for the formation of organic reagents.Extensive measurements, as well as ab initio quantum computational reveal that the effect oftemperature on formation of products as a function of the actual structures in a manner that israther complicated. In this work, the formation of products is considered as the potentially moregeneral reaction

The hydrolysis of cadmium nitrate was studied spectrophotometrically at different ionic strengthsof sodium perchlorate in a wide pH range, 1-12, and at 25 C. Least squares calculations areconsistent with the formation of M(OH)+, M(OH)2, M(OH)3- and M(OH)42- species, which M isCd2+. The dependency on ionic strength in the background electrolyte solutions was taken intoaccount by using a Debye-Huckel type equation, and finally the results have been compared withdata previously reported and interpreted.

Catalyitic reforming is one of the refinery processes in catalyst conversion that results to anincreases in octane number of naphtan which leads to production of gasoline with higher octanenumber. Hydrocarbons with high octan number that are produced in reforming process are as;aromatics, paraffins, isomers and etc.Not only Aromatics are used as fuel for motors but they are also useful in petrochemical industry.Also hydrogen is produced as a subsidiary in the process. In this research, platinium-rhenium isused as a catalyst with the combination of "Re=0.4"and"Pt=0.3".the activity and selectivity of thecatalysts have been determined under condition at 350- 450oC and 30at. Pressure molar ratioH2/C7H16=5 and VVH=1.5 mL/h.Our results proved that this catalyst produces good products under 30 atmosphere pressure andtemperature ranges between 350 - 450oC but at higher temperatures such as 490 oC and over willgenerate lots of cracking and low quality black products that can not be analyzed bychromatography. This shows that in these temperatures the action of cracking is very much.However in temperature lower than 490 oC, the products have yellow color and this shows theexistence of aromatic compounds.In comparison between two catalysts with different percentages 0.3Pt=0.4Re catalyst has moreactivity. It also shows more selectivity in aromatization in comparison with 0.3Pt-0.3Re catalyst.

Some of the Adamantane properties were calculated in this study. Chemical shift, free energy ofsolvation, free energy of cavity formation, Henry's law constant, and other properties ofAdamantane in dry phase, three solvents and three temperatures have been calculated with Abinitio method base on density functional theory (DFT) at B3lyp/6-31g, B31yp/6-31g*, B3lyp/6-31+g* and B3lyp/6-31++g** levels with magnetic properties of the gauge —including atomicorbital method. Three solvents were used in this study are polar and non-polar solvents withdifferent dielectric constants. The results show that the chemical shifts of 13C and 1H atB3lyp/6-31g* is closer to the experimental values. Free energy of solvation of Adamantane innon-polar solvents such as n-heptane is more negative than the polar solvents like water.

Mercury is quantitatively retained with 1, 5-diphenylcarbazone (DPC) on microcrystallinenaphthalene in the pH range 6.5-8.5 from a large volume of aqueous solutions of various samples.After filtration, the solid mass consisting of the mercury complex and naphthalene was dissolvedin 5.0 mL of dimethylformamide (DMF) and mercury was determined by spectrophotometricmethod at 542 nm against the reagent blank. The linear calibration range for mercury was 30-18001.tg L-1 in DMF solution with a detection limit of 20 lug L-1. The relative standard deviation foreight replicate measurements of 1.0 [ig of mercury in 5.0 mL of DMF was 2.5%. The effect ofpotential interfering ions was investigated and the proposed method was applied to thedetermination of mercury in water samples.

In this research we used Heavy Propylene Tetramer (HPT) and A1C13 —BF3 (Lewis acids) ascatalyst and ethanol, n-propanol and n-butanol as co-catalyst. Using Lewis acids as catalyst, theHPTs form molecules with higher molecular weight. Since the raw materials of the reaction are byproducts of other reactions, are not pure and contain various compounds with different M.W andalso different chemical and physical properties. This fact affects catalyst weight ratio which mustbe applied for a better result.The effect of different catalysts and co-catalysts on yielded lubricant and reaction yield isinvestigated. The results show that using alcohol with higher M.W as co- catalyst, increasesreaction yield and iodine number, and also a better lubricant can be obtained. Also, A1C13 seemsto be a better catalyst in laboratory scale research comparing to BF3.

Nanostructures have considerably higher surface areas than their bulk counterparts; thereforesurfaces often play important, sometimes even dominant, roles in the nanostructure properties. Thenanocrystalline and nanotubes have low band gaps and high carrier mobility, thus offeringappealing potential as absorption gas. Interaction between methanol molecules and carbonnanotube is investigated using Monte Carlo (MC) and Langevin dynamic (LD) simulationmethods. We study the structural, total energy, thermodynamic properties and the acceptance ratiomethanol gas passing through an armchair carbon nanotube (7,7) have obtained in differenttemperatures. Passing gases in it changed the proportion CNT. In this study presented acomprehensive on effects of gases on CNT that it is on its electronic structure and transfer ofcharge from the atoms to the CNT. The total energy is increasing with addition temperatures.We study the structural, total energy and energy band gaps of absorption CH3OH and passesthrough CNT. They are computed with MC and LD Simulation methods at different temperatures.All the calculations were carried out using HyperChem 7.0 program package.

The solubility of K2SO4 in water at 25°C was determined. Comparing the value ofthermodynamic solubility product constant, Ksp(th), (Ksp(th) = exp (-ΔGodiss RT) of the mentionedsalt to the value of concentration solubility product, Ksp(c) which is obtained from the observedsolubility, s/moL-1, Ksp(c) = 4s3, revealed a great difference. The difference can be satisfactorilyexplained using Debye- HOckel law and ion assocaition phenomenon.