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.
A new reversed phase- high performance liquid chromatographic (RP-HPLC) method with Ultraviolet-Visible spectrophotometry has been optimized and validated for the simultaneous extraction and determination of organic acids present in Iraqi calyces of Hibiscus Sabdraffia Linn. The method is based on using ultrasonic bath for extracting organic acids. Limit of detection in µg/ml of Formic acid, Acetic acid, Oxalic acid, Citric acid, Succinic acid, Tartaric acid, and Malic acid 126.8498×10-6, 113.6005×10-6, 97.0513×10-6, 49.7925×10-6, 84.0753×10-6, 92.6551×10-6, and 106.1633×10-6 ,respectively. The concentration of organic acids found in dry spacemen of calyces of Iraqi Hibiscus Sabdraffia Linn. under study: Formic acid, Acetic acid,
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Aqueous and ethanolic extracts of different parts (seeds, leaves, bark) of neem plant (Azadirachta Indica) were screened for antibacterial activaties against five species of bacteria (Staphylococcus aurous, Staphylococcus epidermises, Acinetobacter baumanni, Psedommonas aeruginosa, and Escherishia coli). Different extracts 40-80 mg/L were tested using Ager-well diffusion method. Neem parts potent demonstrated for anti-bacterial activaties against all microorganisms tested. The results showed that neem seeds aqueous and ethanolic, extract have significant effects for all tested bacteria, the maximum inhibition zone by seeds cold aqueous and cold ethanolic extracts were 22 & 13 mm for E. coli and S. epidermidis respectively; while leav
... Show MoreTheoretical study of ten crown ethers substituents were established to investigate some parameters that give clear view about their validity and applicability in the design of anticancer agents. Restricted hartree fock method (RHF/3-21G) were used to determine the energy difference between highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO gap) , ionization energy, global hardness and total energy. Strong binding ability with potassium ion were obtained in some of these compounds depend on the type of substituents added to both nitrogen atoms out of the ring cavity. Such binding with potassium in abnormal and divided cancer cells result in inhibition of tumor cell growth by disrupting potassium ion home
... Show MoreBackground: Among different air pollutants, cigarette smoke contains toxic chemicals, mutagenic and carcinogenic compounds, which can adversely affect male fertility. In this study, semen parameters and reproductive hormonal concentrations of subfertile smokers were compared with subfertile non-smokers.
Objectives: evaluation of the effect of cigarette smoking on male fertility by evaluating several semen parameters as well as some reproductive hormones in a group of smoker and non smokersubfertile Iraqi subjects.
Patients and Methods: At the male infertility clinic of Al-yarmuk teaching hospital, Almustanseria medical college, Baghdad, Iraq from the 1st of October 2010 to the end of June 2011, 88 men (49 non-smokers, and 39 smoker
Excess molar volumes of five ternary mixtures of 2- methoxy ethanol(1) +butyl acetate(2)+benzene(3), +toluene(3), +chlorobenzene(3), +bromobenzene(3), and +nitrobenzene(3) have been measured at 303.15K. The excess molar volume exhibited positive deviation over the entire range of composition in the systems 2-methoxy ethanol(1)+ butyl acetate(2)+ benzene(3),+toluene(3) and sigmoid behavior in the case of the remaining systems. Flory's statistical theory have been extended to predict the excess molar volumes of the five ternary mixtures at 303.15 k over a wide range of composition . An excellent agreement has been found between the experimental and theoretical excess molar volumes , both in magnitude and sign .
Applications of superconductor compounds were considered as modern and important topics, especially these which are exposures to one of the nuclear radiation kinds. So, we gone to investigate the influence of fast neutrons irradiation on electrical and structural characteristics of HgxSb1-xBa2Ca2Cu3O8+δ superconducting compound at (x = 0.7) in ratio. The superconducting specimens were synthesized using solid state technique. Specimens were exposure to the nuclear radiation using fast neutrons with doses (0, 9.06 x1010, 15.3 x 1010 and 18.17 x 1010) n/cm2 respectively. Electrical and X-ray diffraction properties of superconductor specimens before and after irradiation were investigated under standard conditions. Results of X-ray diffraction
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This research represents a 3D seismic structural study for 602.62 Km2 of Dujaila
Oil Field which is located 55 Km Northwest of Mysan province and 20 Km Southwest
of Ali-AlSharki region within unstable Mesopotamian basin.
Synthetic traces are prepared by using available data of two wells (Du-1, Du-2), in
order to define and pick the reflectors. Two reflectors are picked that represent the top
and bottom of Mishrif Formation, in addition to five units within this Formation are
picked, they named Units 1, 2, 3, 4, and 5.
Time maps for the top and bottom of Mishrif reflectors are drawn to get the
structural picture, these maps show general dip of layers toward NE, and thus, there
are two enclosure domes in the midd
Receipt date:3/13/2021 accepted date:5/26/2021 Publication date:12/31/2021
This work is licensed under a Creative Commons Attribution 4.0 International License.
energy is one of the strategic resources within international politics, and this is through the existing competition between the international powers on it, and the global powers have begun to rely on interest in new areas, such as import, depending on new projects an
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Ferric oxide nanoparticles Fe3O4NPs have been prepared by the coprecipitation method, which were used to functionalize the surface of electrospun nanofibers of polyacrylonitrile to increase their effectiveness in adsorption of Congo red (CR) dye from their aqueous solutions. The effect factors of adsorption were systematically investigated such as adsorbent mass, initial concentration, contact time, temperature, ionic strength and pH. The maximum adsorbed amount of the dye was at 0.003g of adsorbent. The adsorption of dye increased with increasing initial dye concentration and the system reaches to the equilibrium state at 150 min. The adsorbed dye capacity decreases with increasing temperature which indicates to the exothermic nature of ad
... Show MoreThis study was done to investigate the antibacterial effect of the three types of Lawsonia inermis linn (henna) leaf extracts (water, methanol and chloroform) in different concentrations (40, 80, 120) mg/ml against four strains of bacteria (Staphyllococus aureus, Bacillus subtilis, Pseudomonos aerogenosa and Eschorichia coli) in vitro using ager well diffusion method. Water extract showed the highest antibacterial activity, followed by methanol extract, while the chloroform extract showed the lowest activity. The maximum inhibition zone of water extract was observed against , Pseudomonos aerogenosa (25mm) in the concentration (120) mg/ml, while the minimum zone of inhibition (9mm) was in Bacillus subtilis in the same concent
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