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.
The field experiment was conducted in garden of Department of Biology, College of Education for Pure Sciences (Ibn- Al-Haitham), University of Baghdad during the season of growth (2014-2015). The experiment aimed to study the effect of citric acid with two concentration 10, 20 mg. L-1 and glutamic acid with two concentration 50, 100 mg. L-1 on growth and yield of broad bean (Vicia faba). The results were showed an increased in plant height, leaves number. Plant dry weight, chlorophyll content flowers number, absolute growth rate, crop growth rate, legume length and dry weight, legumes number, seed dry weight compared with control plants.
The experiment was conducted to evaluate and performance comparison for moldboard and disk plows in central of Iraq in 2011. Three factor were used in this study included Two types of plows included moldboard and disk plows which represented main plot , three forward speeds of the tillage was second factor included 1.85, 3.75 and 5.62 km / h which represented sup plot , and three levels of soil moisture was third factor included 21 , 18 and 14 % to determined data actual plow depth , Practical productivity, Volume of disturbed soil, Field efficiency , Slippage percentage in silt clay loam soil with depth 22 cm were studied in the experiment Split – split plot design under randomized complete block design with three replications using
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The k-out-of-n:G (or k/n:G) system structure is a very popular of redundancy in
fault-tolerant systems, with wide applications in so many fields. This paper presents
two states of multi-state k/n:G systems. The first part, we present the definition that
introduced by Al-Neweihi et al [1], where the values are the same with respect
to all system states and we show that there exists an alternative equivalent definition
to Al-Neweihi's definition. In the second part of this paper we give more general
definition proposed by Huang et al [2], where it allows different values with
respect to different system states and we provide there exists an equivalent definition
to Huang's definition when the values are increasing.
Background: Cyclin D1 proto-oncogene is an important regulator of (G1 to S) phase progression in many different cell types. The Aims of this study were to evaluate the immunohistochemical expression of Cyclin D1 in mucoepidermoid and adenoid cystic carcinoma of the salivary glands and to correlate the immunoexpression of this protein with the clinicopathological findings. Materials and methods Retrospectively, twelve of archival formalin fixed paraffin embedded tissue samples of salivary Mucoepidermoid and fourteen blocks of adenoid cystic carcinomas obtained from the archives of the department of oral pathology / college of dentistry / Baghdad university, Al-Shaheed Ghazi hospital, were included in this study. Five micrometer sections o
... Show More3D seismic reflection structural study of (250) km² of Balad Oil field located in central part of Iraq within Salah Al-din province (Balad area) was carried out.
Faults were picked using instantaneous phase attribute of seismic sections and variance attribute of seismic time slices across 3D seismic volume.
A Listric growth normal fault is affecting the succession of Cretaceous Formation and cut by strike slip fault. In addition, minor normal faults (Dendritic and tension faults) are developed on the listric normal growth fault. As a result, a major graben is separated by Strike slip fault into two parts (north and south parts) and trend in NW-SE direction.
The study of services in villages is one of the imperative matters that must be focused on, because it leads to increased attention, which reduces the differences between the countryside and the urban. The extent of its.
It is well known that community services need to be reached by a person, unlike the anchor services that reach people, here the population distribution plays an important and prominent role in signing these services, so the dispersed distribution pattern and the gathering pattern appeared in the distribution, thus an effect on the time and distance that the person walked to obtain The services are community-based. Therefore
... Show MoreA 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
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