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.
Thoudy sustainable development attention of researchers and scholars at various orientations intellectual economies were or Ssayasn, or others as gaining the process of paramount importance in the light of major developments and unprecedented in the modern world at the levels of all and which turned the world sprawling into something like a global village is small, being aimed at elimination of backwardness and development branches of the national economy and raise the level of economic performance, and what was the province of Kurdistan-Iraq from areas with privacy clear and meets the elements of economic development has seen the movement of economic development and social with special features de facto geographical, political a
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An experiment was carried out in pots under open field conditions in the fall seasons of 2017 and 2018 at the College of Agricultural Engineering Sciences, University of Baghdad, for improving field emergence and drought stress tolerance in sorghum. Three factors were studied. 1st factor was three cultivars (Inqath, Rabeh and Buhoth70). 2nd factor was primed and unprimed seed. 3rd factor was represented by the irrigation intervals every 2, 4 and 6 days. Randomized complete block design with four replicates was used. The results showed that Buhoth 70 cultivar had a significant superiority compared to others in traits of the first and final count of emergence, emergence energy and emergence rate index (54.2%, 26.7%, 1.747 and 70.7 % d
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Abstract
This research aim to overcome the problem of dimensionality by using the methods of non-linear regression, which reduces the root of the average square error (RMSE), and is called the method of projection pursuit regression (PPR), which is one of the methods for reducing dimensions that work to overcome the problem of dimensionality (curse of dimensionality), The (PPR) method is a statistical technique that deals with finding the most important projections in multi-dimensional data , and With each finding projection , the data is reduced by linear compounds overall the projection. The process repeated to produce good projections until the best projections are obtained. The main idea of the PPR is to model
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Abstract: -
The purpose of the research is to present and discuss the concept of grants and aid, with the study and analysis of the role and importance of grants and assistance on the activities of In government units, and then to determine the factors of obtaining grants and assistance, and the importance of providing accounting information in order to enhance the financial reporting of grants and assistance. The accounting system of the government and determine the areas of shortness, taking into account the failure to issue a local accounting base to determine the basis of accounting measurement and disclosure of grants and assistance to guide, and this is the starting point of the current research and so has been intr
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In the cool semi-arid highland areas of Sana'a, a plant
phonological study of forty two species revealed that there was one
major outburst of plant emergence corresponding with the first period
of the heavy rainfall which take place during March-April. The second
period of heavy rainfall which takes place during July-August shows
moderate effect on emergence and growth.
Plant Species included annuals, biennials and perennials. Perennials
showed
the
following
growth
forms
hemicryptophytes,
chamaephytes, phanerophytes, and cryptophytes. Most plants where
herbaceous and a few where woody
Different Individuals of the same species could behave as annuals,
biennials or perennials. In areas where
Bones were recorded in the skeleton of some species of Iraqi turtle Mauremys rivulata; the objectives of this study came in light of current conditions, environmental developments, talents and techniques of biological studies taking place in the country, need for an anatomy guide in river turtles of Iraqi species, to identify all kinds of similarities and differences with their preaching, this work or study has become written in response to those modern needs. It is designed to be one of the resources for those interested in biological studies, beginners or professionals, and veterinarians, distinguishing them from marine and global species. Turtles were dissected in the laboratories of the Research Center and Museum of Natural Hist
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Quality control is an effective statistical tool in the field of controlling the productivity to monitor and confirm the manufactured products to the standard qualities and the certified criteria for some products and services and its main purpose is to cope with the production and industrial development in the business and competitive market. Quality control charts are used to monitor the qualitative properties of the production procedures in addition to detecting the abnormal deviations in the production procedure. The multivariate Kernel Density Estimator control charts method was used which is one of the nonparametric methods that doesn’t require any assumptions regarding the distribution o
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Sera samples were collected from 60 children aged 4-60 months, all were clinically and serologically proven cases of visceral leishmaniasis, as well as from 10 healthy children, all were seronegative with no history of parasitic infection who serve as a control during the study. Serum total protein and albumin were measured and compared between the control and visceral leishmaniasis patients. Serum protein profiles have been investigated using the conventional sodium dodecyl sulphate – polyacrylamide gel electrophoresis (SDS-PAGE). Serum of control group showed the specific protein pattern with five protein bands, while serum protein profile in visceral leishmaniasis pat
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In this review of literature, the light will be concentrated on the role of stem cells as an approach in periodontal regeneration.
Let R be a commutative ring with non-zero identity element. For two fixed positive integers m and n. A right R-module M is called fully (m,n) -stable relative to ideal A of , if for each n-generated submodule of Mm and R-homomorphism . In this paper we give some characterization theorems and properties of fully (m,n) -stable modules relative to an ideal A of . which generalize the results of fully stable modules relative to an ideal A of R.