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.
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)
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Dysregulation of matrix metalloproteinases-9 (MMP-9) and tissue inhibitors of
matrix metalloproteinases-1 (TIMP-1) may contribute to the development of
cardiovascular diseases in type 2 diabetes mellitus (T2DM) patients. The aim of this
study was to determine the effects of chronic hyperglycemia on serum
concentrations of MMP-9 and TIMP-1of T2DM patients without dyslipidemia (one
of atherosclerosis risk factors) and with duration less than 5 years in comparison
with T2DM patients with dyslipidemia and with duration more than 10 years and
controls. Also to investigate if serum levels of MMP-9 and TIMP-1 could be
potential markers for early detection of the development of cardiovascular
complications in T2DM pati
Through this descriptive study of the image of the Islamic Republic of Iran in the independent Iraqi press, the researcher relies on surveys, content analysis, and observation tools. The research community selected was the Iraqi independent press, represented by the Al-Zaman, Al-Dustour, and Al-Mada newspapers. The researcher adopts the comprehensive inventory method for newspaper issues produced between October 2019 and January 2020.
The results of this study show that Iran's interference in Iraq's internal affairs was one of the most prominent components of the picture that independent Iraqi newspapers seek to paint about the Islamic Republic of Iran.
Background: Malignant lymphoma is the generic term given to tumors of the lymphoid system and specifically of lymphocytes and their precursor cells, While all lymphomas are malignant neoplasms, there is a wide spectrum of clinical behavior, with some following an indolent clinical course and others behaving in an aggressive manner (will causing death in a short time frame if left untreated). The metastatic process involves intravasation and extravasation of tumor cells, followed by reimplantation of tumor cells, formation of a new tumor stoma, Degradation of the extracellular matrix and components of the basement membrane by proteases facilitates the detachment of tumor cells, their crossing of tissue boundaries, and invasion into adjacent
... Show MoreBackground: Multiple sclerosis is a chronic autoimmune inflammatory demyelinating disease of the central nervous system of unknown etiology. Different techniques and magnetic resonance image sequences are widely used and compared to each other to improve the detection of multiple sclerosis lesions in the spinal cord. Objective: To evaluate the ability of MRI short tau inversion recovery sequences in improvementof multiple sclerosis spinal cord lesion detection when compared to T2 weighted image sequences. Type of the study: A retrospective study. Methods: this study conducted from 15thAugust 2013 to 30thJune 2014 at Baghdad teaching hospital. 22 clinically definite MS patients with clinical features suggestive of spinal cord involvement,
... Show MoreThe organizations, represented by its Management, are working hard in various ways to identify the environmental disturbances that occur in their environment and to investigate and follow up the movement of these disturbances and to respond to them through the decisions they make in an attempt to keep pace with the work and sustainability of their activities, including those decisions, marketing decisions taken by the environmental disturbulence in the market of the organization, the inability of these organizations to read the indicators of these disturbulence correctly displays their marketing effectiveness to vibration and decline in the negative.The current research is based on a fundamental problem that envi
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The experiment was carried out to study the effect of NPK and Inicium using two concentration for each of them 1 and 2 gm/L for NPK and 5 and 10 ml/L for Inicium on some physiological characters of Lycopersicon esculentum and mitotic division index of seedling radical apex. The results showed that all the characters increased plant height, stem diameter, leaves number, length of leaf, lobs number in one leaf, length of root and root diameter. The data showed that the percentage of cell division, mitotic division and Telophase stage increased in seedling radical apex comparison with control plants.
In many organizations, employees who have high mental skills are the main source of organizational creativity. When a firm does not put creativity as a goal, cannot stand solid against the competition. Nowadays, knowledge is the path to discover the innovation and creativity aspects, This can assist the firm to stand face to face with competition in the market. The importance of this research comes from detecting and knowing the relation between creativity and knowledge to know and detect the influence of organizational creativity on backing the management of knowledge and determine the final results. The problem of research is to trace the role of organizational creativity on knowledge management processes in order to enable the
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Strategy Descrtibes How an Organization Matches its own Capabilites With Opportunities in Environment , in Order to Accomplish its Overall Objectives , So That The Organization is Considering Responding to Challenges by Adopting one or More of Strategies, Like Differentioning its Product, or Achieving Cost Leadership.
The Key Role of Management Accountant is to Evlaute The Successful it Has Been in Implementing Organization Strategy.
This Research Target to Explain The Key Role of Management Accountant in Evaluate of Organization Strategy. by Strategic Analysis of Operating Income From Specific Sources Such as Cost Savings and Growth in Stead of Emphasizing Only The Aggrega
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