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.
Imagination as a Path to Reality
The study aimed to measure the concentration of some heavy metal elements and represented by (Pb, Cd,Cu) through the use of atomic absorption spectrometer Flame AAS-7000 type SHIMADZU underwent a process modeling to twelve samples from the soil of electricity Dezlat al Jadiriyah station in the Baghdad University compound at a depth of 30-60 cm from the surface and divided the samples into two groups first included six samples from inside the station while the second included six samples from outside the station. For the element of Pb was higher concentration reached by 29.32ppm and less concentration 17.56ppm. were elements Cd and Cu are growing and less and proportions of certain while the highest concentration of copper 9.69 ppm and le
... Show MoreThis research analyses the tweets of Iraqi politicians (leaders) that took place simultaneously with the formation of the Iraqi government after the elections in 2018. The formation of the Iraqi government was considered one of the most critical issues that emerged in the political process to which the Iraqi media as well as social networking sites paid considerable attention. In this regard, Iraqi political leaders have published many tweets concerning the formation of the government, some of them have caused great controversy in the political climate. As Twitter is one of the most digital platforms that have been widely used on the global scale in recent years, politicians have employed it to publish their opinions, ideas, and to excha
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creating unique exercises utilizing a teaching approach that works with the research sample, determining how special exercises affect the development of torso flexibility, and determining how special exercises affect the development of bow ability. Activate the search The results of the pre- and post-tests for the control and experimental research groups show a statistically significant association that is favoring the post-test in the development of bow skill performance Using the experimental technique, the researcher set up one group and gave them two tests (pre and post) based on scientific theories that made sense for the topic at hand. Forty adolescent wrestlers from the Adhamiya Club in the Baghdad Governorate were recognized
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Background: Any child with Down's syndrome does not develop in the same manner as normal child. Therefore, the child should not be viewed as being like everyone else. Developmental enamel defects in primary teeth have been found at least twice as frequently in disabled children as in control children. Down's syndrome consumed protein more than the recommended daily allowance compared to other disabled groups. Therefore, the aim of this study was to investigate developmental defects of enamel and their relations to nutrient intake among Down's syndrome children in comparison to normal children. Materials and Methods: A sample consisted of fifty institutionalized Down's syndrome children (study group) and 50 normal children (control group)
... Show MoreThis study aimed at identifying the trend to applying the Joint Audit as an approach to improve the financial reports quality with all their characteristics (Relevance, Reliability, Comparability, Consistency), as well as enclose the difficulties that faced the auditors in the Gaza Strip in implementing the Joint Audit. In order to achieve the study aims, a measure was used to identify the trend to apply the Joint Audit and it was distributed to the study sample which is consisting of (119) individuals and retrieved thereof (99) valid for analysis, approximately (83.2%), (69) of them are Auditors, (30) financial managers and accountants. The researcher used the analytical descriptive method, and after analyzing the results, the s
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The research amid to measure the extent of the Suggested procedures of the internal control in accordance with the updated COSO framework in improving the procedures for internal control work in Iraqi oil companies. As the research problem was represented in suggesting procedures for internal control according to the updated COSO framework and finding out the relationship of correlation and influence between the suggested procedures and the internal control procedures that are done in the Iraqi oil companies. The research followed the quantitative approach to handling and analysing data by designing a Questionnaire to represent the research tool for collecting data. The study population was represented in the Iraqi oil companies,
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The aim of the research is to identify the relationship between health anxiety associated with Coronavirus (Covid 19) and its relationship to health behavior among Baghdad University employees, as well as to identify the differences in health anxiety and health behavior according to the variables (gender, occupation, and age). To achieve the objectives of the research, a scale was designed to measure the health anxiety in addition to the adoption of the health behavior scale prepared by (Renner & Schwarzer, 2005). The two scales were applied to a sample of (277) academics and (206) employees, while the number of students was (667). The sample was chosen by electronic application from a number of colleges at Al-Jadiriyah Complex. Afte
... Show MoreThe Current Research Seeks To Identify The Possibility Of Unifying The Private Drinking Stations In The Session In A Single Station In Order To Prevent Pollution. In Order To Achieve The Goal Of The Current Research, The Researcher Followed The Descriptive Survey Approach. The Researcher Identified The Research Community As Working In Institutions Related To Drinking Water Filtering In The Governorate Of Baghdad, And In Order To Collect Data And Information Necessary To Answer The Study's Question (Is It Possible To Supply Private Drinking Stations With One Station?) Researcher Designed A Questionnaire Consisting Of (10) Paragraphs Measuring Aspects Of This Topic, And Applied It To A Sample Of Employees And Workers Amounted To (200) People,
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