Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
Rheumatoid arthritis (RA) is an inflamed chronic autoimmune disease in which genetics and environment are the most common causative factors. Peptidyl arginine deiminase type IV (PADI4) is an enzyme responsible for the posttranslational conversion of arginine residues into citrulline. Real-time polymerase chain reaction (RT-PCR) is a specific technique was used to determine gene polymorphism. One hundred twenty three patients molecularly confirmed with RA and sixty healthy control subjects were recruited. By applying the logistic regression analysis, some alleles and genotypes were associated with susceptibility to RA. Under the allelic model, C allele frequency was significantly increased in RA patients compared
... Show MoreManganese dioxide rotating cylinder electrode prepared by anodic deposition on a graphite substrate using MnSO4 solution in the presence of 0.918 M of H2SO4. The influence of different operational parameters (MnSO4 concentration, current density, time, and rotation speed) on the structure, and morphology of MnO2 deposit film was examined widely. The structure and crystal size determined by X-ray diffraction (XRD), the morphology examined by scanning electron microscopy (SEM) and atomic force microscopy (AFM) techniques. The γ-MnO2 obtained as the main product of the deposition process. It found that the four parameters have a significant influence on the structure, morphology, and roughness of the prepared MnO2 deposit. The crystal size in
... Show MoreThe purpose of this study was to investigate the effect of omega-3 poly unsaturated fatty-acids co-administered with the therapeutic dose of lornoxicam on liver of healthy rats. Twenty-eight adults male rats weighing 180-200g were used in this study and the animals were randomly divided into four groups of seven rats each. Group I: negative control/rats intraperitoneally injected with normal saline in a dose 5ml/kg/day; Group II: rats intraperitoneally injected with lornoxicam at dose 0.7 mg/kg/day; Group III: rats orally-administered omega-3 only at a dose 185mg/kg/day; Group IV: rats co-administered omega-3 (185mg/kg/day) orally and in
... Show MoreTwo isolates of Pseudomonas aeruginosa were isolated from patients with Urinary Tract Infection (UTI). The aim of this study was to determine the antimicrobial effect of alcoholic leaves extract of Salvia officinalis on Multidrug resistant (MDR) P. aeruginosa. Using the well diffusion test, the alcoholic leaves extract at 100mg/ml and 200 mg /ml was shown to possess antimicrobial activity against the tested microorganism. The inhibition zones of S. officinalis at 200 mg/ml, and 100 mg/ml of the extract showed diameters of 23mm and 20mm, respectively. But the diameters of the inhibition zones caused by treatment with the antibiotics Ciprofloxacin, Ticarcillin + Clavulanic acid, and Cefotaxime w
... Show MoreToday, dimethyl ether (DME) is changing to ordinarily worn as a superb aerosol propellant and refrigerant for its eco-friendly characteristics. Lately, with the development of novel chemical energy in the coal industries, it has become a fascinating field of research as an alternative green fuel for diesel machines due to the high cetane number. The DME synthesis processes include catalytic dehydrating methanol in an adiabatic fixed-bed reactor. In this study, to investigate the chemical conditions of the methanol dehydration reaction, CFD simulations of the adiabatic reactor have been assessed. The advantage of the work is a sensitivity analysis was run to find the effect of pressure, kinetics, and velocity on the reactor performan
... Show MoreThe physical, the thermal and the mechanical properties of Nano-composites, that consisted of Polyprime EP epoxy that reinforced by multi-walled carbon nanotubes (MWCNTs), have been studied. Various loading ratios, 0.1, 0.5, and 1 wt. %of MWCNT shave been infused into epoxy by a magnetic stirrer and then the hardener mixed with the mthat supplied with the epoxy. All sample shave been cutting using CNC machine. Tensile test, three-point bending, hardness tests, lee's disk, differential scanning calorimetry, water absorption and dielectric and electrical conductivity test were utilized on unfilled, MWCNT-filled epoxy to identify the loading effect on the properties of materials. Scanning electron microscopy (SEM) was used to determine the
... Show MoreLeishmania are protozoan parasites belonging to the family Trypanosomatidae that cause high morbidity and mortality levels with a wide spectrum of clinical syndrome. This study aimed to investigate the effect of liposomal amphotericine B (AmBisome) drug on promastigote and axenic amastigote stages of Leishmania donovani isolate (MHOM/IQ/2005/MRU15)in comparison with pentostam SbV drug. Different concentrations of AmBisome and SbV drugs were investigated against Leishmania donovani promastigote and axenic amastigote. The ICR50R values of SbV and AmBisome drugs on promastigote were10.12 mg/ml and 2.21μg/ml, respectively, while they were 0.77μg/ml for axenic amastigote for both drugs. The present study concluded that axenic amastigote was
... Show MoreBackground: Improved glucose level control with insulin injections have allowed for the diabetic population to live longer and healthier lives. Unfortunately diabetes remains a worldwide epidemic disease with multiple health implications. Specifically, its effects upon fracture healing are compromised in diabetics with as high as 87% recovery delay relative to “healthy†counterparts. Current medical treatments for bone injuries have been largely focused on replacing the lost bone with allogenic or autogenous bone grafts, beta-tricalcium phosphate (β -TCP), a ceramic alloplast, has interconnected system of micropores, has been widely used as a biologically safe osteoconductive bone substitute. The aim of this study was histol
... Show MoreThe present study showed that the caudal fin of adult mosquitofish (Gambusia affinis) is homocercal and rounded . It consists of 22-24 fin rays (Lepidotrichia) . Each fin ray consists of many segments . Some of these rays are short and unbranched whereas others long and branched dichotomously. Pigment cells are shown to be dispersed on the fin and they are condensened at the edges of the fin rays and at the regions of their dichotomy . Histologically the transverse section of the fin is surrounded by a fin membrane (composed of epidermis and dermis)
... Show MoreBackground: There is a little information on the potential nanoparticle risk to human health, particularly on the sex hormones.
Objectives: the present study aims to investigate the impact of gold nanoparticles potential toxicity on the levels of sex hormones testosterone (T) and estradiol (E2) in sera of human males
Patients and methods: a total of 25 healthy men volunteers aged (20-45) years participated. Four types of gold nanoparticles were used to study their impact on estradiol and testosterone levels.
Results: The results indicated inhibiting effect of gold nanoparticles on E2 level and activating effect on T level .The low impact of T/E2 by gold nanoparticles was executed at 20μl serum.
Conclusion: different types of