Sharif Digital Repository

An operationally simple, practical, and economical protocol for iron(III) chloride catalyzed Paal-Knorr pyrrole synthesis in water in good to excellent yields has been developed. Several N-substituted pyrroles are readily prepared from the reaction of 2,5-dimethoxytetrahydrofuran and aryl/alkyl, sulfonyl and acyl amines under very mild reaction conditions. © Georg Thieme Verlag Stuttgart  

Lanthanum hydroxide (La(OH)3) nanostructures, including elliptical nanoparticles, octahedral rods and irregular nanoparticles were prepared chemically in NaOH and KOH solutions with 10 M concentration. The obtained powders were characterized with XRD, SEM, TEM and DTA. Crystallinities, morphologies and thermal behavior of the obtained nanostructure powders were investigated under the influence of above mentioned solvents. The effect of chemical's temperature was also determined in one of the solvents (i.e. NaOH). The formation of growth in nanostructure mechanism under the influence of alkali solutions (i.e., KOH and NaOH) have been discussed considerably in this paper  

A double-layer SnO2/ZnO gas sensor was produced by utilisation of SnOSUB align=right2 and ZnO thin films. Top layer consisted of SnOSUB align=right2 produced by a sol gel-controlled annealing technique. Bottom coating consisted of ZnO thin film precipitated by Two-Stage Chemical Deposition (TSCD) from an aqueous zinc-containing solution. Both top and bottom coatings were analysed by SEM, XRD, EDAX and AAS. Gas sensitivity of the SnO2/ZnO double layer was determined by electrical resistance measurements. Although sensitivity was slightly reduced by double-layer formation, selectivity and stability were considerably improved by combination of the two thin layers. The existence of an... 

The present paper demonstrates the performance of the radiation grafting technique as a chemically based surface pretreatment method to adhesion modification of polyethylene surfaces toward the metallic layer. Gamma irradiation over a dose range of 4-10 kGy is used for grafting of vinyl monomers including acrylamide (AAm) and 1-vinyl-2-pyrrolidone (NVP) onto the surface of three different polyethylenes including low density polyethylene (LDPE) and two kinds of high density polyethylenes, namely HDPE-1 and HDPE-2. The grafting yield is evaluated based on the weight increase of the samples. It is found that the grafting yield is dominated by the crystallinity of the polyethylene, so that lower... 

4-Amino-2-chloroperbenzoic acid supported on silica gel was found to be a versatile and efficient oxidant for the oxidation of aldehydes and ketones to the corresponding carboxylic acids and esters. Copyright © Taylor & Francis, Inc  

Alkaline flooding is one of the newest chemical enhanced oil recovery (EOR) methods. Alkaline generates in situ surfactants when in reacts with acid content of the oil. This economic surfactant generated in oil-water interface, reduces interfacial tension (IFT) significantly that leads to increase in oil recovery by extracting oil from tiny pores. In this study, three alkaline i.e. Na2CO3, NaOH and KOH in various concentrations were flooded in a glassy micromodel to detect displacement mechanisms and compare oil recovery. According to the results, increase in alkaline concentration leads to increase in recovery. However, in this case, alkaline type does not play a significant role. In... 

A glassy carbon electrode (GCE) was modified with a thin layer of multiwalled carbon nanotubes (MWCNTs) and subsequently, electrochemically deposited poly-pyrrole. The electrochemical behavior of mesalazine was studied on the surface of the modified electrode by applying linear sweep voltammetry (LSV). The electropolymerization process and the electrochemical response toward mesalazine were investigated in the presence of different aromatic anion dopants including, benzenesulfonic acid (BSA), 1,3-benzenedisulfonic acid (1,3-BDSA), 1,5-naphthalenedisulfonic acid (1,5-NDSA) and new coccine (NC). By using 1,5-NDSA as dopant, a significant increase (~418 times) in the peak current of mesalazine... 

The wave functions for calculating 13C nuclear magnetic chemical shifts of 22 groups of organic compounds (64 molecules) in chloroform solution have been optimally selected using factorial design as a multivariate technique. Our own N-layered integrated molecular orbital and molecular mechanics approach was applied for molecules with different types of carbons. The results have obtained in very good agreement with the experimental values. An additional series (58 molecules) have been used as test sets and their results confirm the validity and reliability of the approaches. The total root mean square deviation and correlation coefficient of predictions (433 carbons) are 1.88 and .9994,... 

We have investigated an oxidation of substrate effect on structural morphology of zinc oxide (ZnO) rods. ZnO rods are grown on porous silicon (PS) and on thermally oxidized porous silicon substrates by carbothermal reduction of ZnO powder through chemical vapour transport and condensation. Porous silicon is fabricated by electrochemical etching of silicon in hydrofluoric acid solution. The effects of substrates on morphology and structure of ZnO nanostructures have been studied. The morphology of substrates is studied by atomic force microscopy in contact mode. The texture coefficient of each sample is calculated from X-ray diffraction data that demonstrate random orientation of ZnO rods on... 

The performance of the ab initio and density functional theory (DFT) functional, B3LYP and PBEPBE, in conjunction with selected basis sets for the prediction of 31P shielding constants for small phosphorous- containing molecules is assessed. The effects of applied factors are discussed. By including the electron correlation treatment, B3LYP and PBEPBE are the most accurate methods to compute the chemical shielding for a set of small phosphines that was studied. Also, additional improvements of DFT were obtained by empirical scaling of basis sets in calculation of chemical shifts. For molecules containing only phosphorous and carbon atoms with sp3 hybridization, the PBEPBE/6-311G(d,p) level... 

A method for simultaneous phase identification and equilibrium calculations is put forward and applied on the highly nonlinear multiphase reactive distillation calculations. The method is based on modifying mole fraction summation equations. In the proposed methodology phase identification, phase equilibrium, and chemical reaction equilibrium calculations can be performed simultaneously and effectively. Simulation and optimization of equilibrium reactive distillation can be done efficiently using this approach. The methodology has been verified with the help of case studies. The method provides phases actually present at equilibrium, their quantities and compositions in each stage of the... 

In this paper, control of a non-isothermal continuous stirred tank reactor in which two parallel autocatalytic reactions take place has been addressed. The reactor shows chaotic behavior for a certain set of reactor parameters. In order to control the product concentration, an optimal state feedback controller has been designed. Since concentrations of reactor species are not measured, an observer has been designed for implementation of the proposed control scheme. The local asymptotic stability of the closed-loop system including observer dynamics has been shown via the Lyapunov stability theorem. effectiveness of the proposed controller in load rejection and set point tracking has been... 

The wave functions for calculating gas phase 19F chemical shifts were optimally selected using the factorial design as a multivariate technique. The effects of electron correlation, triple-ξ valance shell, diffuse function, and polarization function on calculated 19F chemical shifts were discussed. It is shown that of the four factors, electron correlation and the polarization functions affect the results significantly. B3LYP/6-31 + G(df,p) wave functions have been proposed as the best and the most efficient level of theory for calculating 19F chemical shifts. An additional series of fluoro compounds were used as a test set and their predicted 19F chemical shifts values confirmed the... 

In this paper, oxidation of H2S into elemental sulfur over synthesized aluminabased nanocatalysts was physiochemically investigated and the results were compared with a commercial Claus catalyst. The wet chemical, co-precipitation, and spray pyrolysis techniques were employed to synthesize several alumina nanostructures. Then, the SEM, XRD, and ASAP analysis methods were utilized to characterize in order to choose the best nanocatalyst. The sulfur and H2S contents were determined through the standard UOP techniques. Amongst the synthesized materials, Al2o3-supported sodium oxide prepared through the wet chemical, and Al2o3 nanocatalysts via spray pyrolysis methods were the most active... 

Carbon nanotubes (CNTs) were grown on deposited Ni on macroporous silicon by thermal chemical vapor deposition (TCVD) method using CH4 as the reaction gas. Macroporous silicon was fabricated by electrochemical etching of P-type silicon in organic electrolytes. The effect of oxidation of porous silicon (PS) on growth rate, morphology and structure of CNTs has been studied. The SEM micrographs and Raman spectra indicated that the nanotubes grown on the oxidized PS are more homogeneous and regular than those grown on the pristine PS and growth rate of CNTs grown on oxidized PS higher than those grown on pristine PS. In addition, the CNTs grown on the non-oxidized PS have different morphology... 

The reactions of different dithiocarbamate anions with epoxides were investigated in water. With this method, β-hydroxy dithiocarbamate derivatives were synthesized in high yields. The reaction was also carried out in DMF in the presence of lithium perchlorate with a simple work-up procedure, and the results are compared. © 2006 NRC  

The method of unity bond index-quadratic exponential potential (UBI-QEP) is employed to derive the energetic parameters associated with the steps of the pathway which we propose for the catalytic decomposition of azomethane on the Pd(111) surface. According to the energy calculations, azomethane adsorbs molecularly in trans-configuration and then decomposes to CH3N with no activation energy. The reaction continues by tilting and dehydrogenation to the products (H2 and HCN). The calculated activation energies at various surface coverages perfectly account for the variation of relative yields of H2 and HCN with changing of the coverage of azomethane. According to the calculations, desorption... 

The precipitation process considered here, involved the addition of orthophosphoric acid solution to a calcium hydroxide solution. Several parameters such as the effects of atmosphere controlling, pH, adding extra acid solution, the amount of stirring speed, and post-chemical treatment were studied. In order to study the thermal stability of synthesised powders, they were sintered for 2 h at 1200 °C and the as-precipitated and sintered powder samples were examined using SEM, XRD, FTIR and ICP methods. The results clearly revealed that the final precipitated powder is hydroxyapatite (HA) with good purity, stoichiometry and successful thermal stability. SEM high magnification micrographs... 

Copper(II) efficiently catalyzes the aerobic oxidation of aryl thioacetamides into the corresponding α-keto aryl thioamides in moderate to high yields in the presence of K2CO3 under O 2 atmosphere. This protocol is simple, clean, and generates water as the only byproduct. A mechanism is proposed for the reaction course. © Georg Thieme Verlag Stuttgart