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Catalytic Hydrogenation of p-Chloronitrobenzene to p-Chloroaniline Mediated by $γ$-Mo2N
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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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Publication Date
Mon Jul 21 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Oral health status in relation to selected salivary elements among a group of gasoline stations workers
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Background: Gasoline constituents and its derivatives had many hazardous effects on the general health of humans. Thus, gasoline stations workers may be affected by different types of related diseases.This study was conducted to assess selected salivary elements and their relation with dental caries, oral hygiene status and periodontal diseases among gasoline stations workers in comparison with individuals have no regular exposure to gasoline. Materials and methods: The study group consists of thirty male subjects with an age range (33-39) years who worked in different gasoline stations in different areas of Baghdad city and thirty persons that matching in age and gender and not exposed to gasoline were selected as a control group. Dental c

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Publication Date
Tue Dec 20 2022
Journal Name
International Journal Of Emerging Technologies In Learning (ijet)
Impact of a Proposed Strategy According to Luria’s Model in Realistic Thinking and Achievement in Mathematics
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The research aims to find the impact of a proposed strategy according to the Luria model on realistic thinking among fifth-class scientific students and their achievement in mathematics. To achieve it, the experimental research method and the quasi-experimental design were used for two equal groups, one of them is a control group taught in traditional way and the other is an experimental one taught according to strategy based on Luria model. The research community represents the students of the fifth scientific class from the General Directorate of Education of Karkh First. The research sample (40) students were deliberately chosen and distributed equally between the two groups after making sure that they were equals in their previo

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Publication Date
Thu Jun 15 2023
Journal Name
Bionatura
Copper-to-Zinc Ratio as an Inflammatory Marker in Serum of Iraqi Patients with Axial Spondyloarthritis
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Axial spondyloarthritis (axSpA) is a chronic rheumatic inflammatory disease affecting mainly the spine and sacroiliac joints. Since the copper-to-zinc ratio (Cu/Zn) indicates an inflammatory response, the change in ratio is expected to correlate with axSpA. This study compared levels of Cu/Zn in the serum of axSpA patients. Serum samples were obtained from 53 patients with axSpA divided according to biological treatment into cohorts A and B, and 28 healthy control as cohort C. Serum levels of Cu and Zn were determined first by a fully automated chemistry analyzer TC-Matrix Plus, then the ratio was obtained. The elevated serum Cu concentration means of cohort B (189.32 ± 13.808 µg/dL) compared to cohort A (168.85 ± 7.244 µg/dL) a

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Publication Date
Sun Apr 01 2018
Journal Name
Journal Of Educational And Psychological Researches
Patient Satisfaction and its Relationship to Dental anxiety among patients of Dental Clinics in Baghdad city
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Patient satisfaction and dental anxiety considered as an important factors in dental health care and treatment because they greatly affect the patient's cooperation with the dentist and the extent to which follows the guidelines, treatment and preventive instruction. The present study investigates the relationship between patient satisfaction and dental anxiety, as well as their relation to demographic variables such as gender, age, number of visits, and cultural level. The study was applied on a random sample of dental clinics in Baghdad city with total of (200) patient (108 male and 92 female). Two scales were used in this study, patient satisfaction scale PSS (included 9 aspects, constructed by authors) and Iraqi dental anxiety scale

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Publication Date
Mon Jul 21 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The benefit of Ramfjord teeth to represent the full-mouth clinical attachment level in epidemiological study
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Background: Since the periodontal disease Index of Ramfjord (Ramfjord index) can potentially shorten the examination time by almost half, many studies evaluated Ramfjord teeth in predicting full-mouth periodontal status of an adult population. The aim of this study was to evaluate the benefit of Ramfjord teeth in predicting the full-mouth clinical attachment level of an adult population in patients attending the college of dentistry- Baghdad University. Materials and methods: The study participants were 100 patients with age range from 30-60 years old which represent group zero. The patients were divided into three main groups according to the age of the patients. Group I and group II each of them composed of 30 patients while group III co

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Publication Date
Wed Jun 27 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Cluster Analysis Approach to Identify Rock Type in Tertiary Reservoir of Khabaz Oil Field Case Study
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Rock type identification is very important task in Reservoir characterization in order to constrict robust reservoir models. There are several approaches have been introduced to define the rock type in reservoirs and each approach should relate the geological and petrophysical properties, such that each rock type is proportional to a unique hydraulic flow unit. A hydraulic flow unit is a reservoir zone that is laterally and vertically has similar flow and bedding characteristics. According to effect of rock type in reservoir performance, many empirical and statistical approaches introduced.  In this paper Cluster Analysis technique is used to identify the rock groups in tertiary reservoir for Khabaz oil field by analyses variation o

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Publication Date
Sat Aug 31 2024
Journal Name
Folia Medica
Dental plaque caries related microorganism in relation to demographic factors among a group of Iraqi children
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Introduction: Streptococcus mutans and lactobacilli are most important bacteria in the pathogenesis of dental caries. Cariogenic microflora has been associated to the primary caregiver transmission and sugary diets.

Aim: This study aimed to relate S. mutans and lactobacilli in the plaque to demographic factors in Iraqi children.

Materials and methods: The study included 135 children aged 3-10 years. Samples of their dental plaque were taken from the upper second primary molars on the buccal surfaces using a clean toothpick. Each sample was stored in 1 ml of n

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Publication Date
Mon Mar 15 2021
Journal Name
Al-adab Journal
A Socio-Pragmatic Analysis of Responses to Impoliteness in some Selected English and Arabic Literary Texts
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Publication Date
Mon Mar 13 2023
Journal Name
Diagnostics
The Effect of a Bioactive Oral System and CO2 Laser on Enamel Susceptibility to Acid Challenge
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This study evaluated the structural changes of enamel treated by the Regenerate system and carbon dioxide (CO2) laser against acid challenge. Thirty human enamel slabs were prepared and assigned into three groups: Group I: untreated (control); Group II: treated with the Regenerate system; and Group III exposed to CO2 laser. All specimens were subjected to an acid challenge (pH 4.5–7.0) for 14 days. Specimens were evaluated and compared at 120 points using five Raman microspectroscopic peaks; the phosphate vibrations ν1, ν2, ν3, and ν4 at 960, 433, 1029, and 579 cm−1, respectively, and the carbonate at 1070 cm−1, followed by Vickers microhardness test. The ratio of carbonate to phosphate was correlated to the equivalent mic

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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Application of “LIML_LVR” method practically according to the general formula K-CLASS on suggestion simultaneous equation
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في هذا البحث نحاول تسليط الضوء على إحدى طرائق تقدير المعلمات الهيكلية لنماذج المعادلات الآنية الخطية والتي تزودنا بتقديرات متسقة تختلف أحيانا عن تلك التي نحصل عليها من أساليب الطرائق التقليدية الأخرى وفق الصيغة العامة لمقدرات K-CLASS. وهذه الطريقة تعرف بطريقة الإمكان الأعظم محدودة المعلومات "LIML" أو طريقة نسبة التباين الصغرى"LVR

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