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.
Abstract
This study aims to identify the most prominent factors that lead to bullying of students with intellectual disabilities in primary and middle schools from the perspectives of special education teachers. A quantitative descriptive approach was utilized. A questionnaire was used as a tool for data collection. The sample consisted of (72) male and female teachers from the Asir region in the Kingdom of Saudi Arabia. The results revealed the most prominent factors that lead to bullying as follows: factors associated with the school and its policies, factors associated with peers, factors associated with students with intellectual disabilities, and factors associated with general education teachers. The findin
... Show MoreBackground: Menstrual problems with all manifestations ranging from life-threatening bleeding to amen- orrhea are considered patterns of abnormal uterine bleeding (AUB), which is until now a popular reason for referral to the gynaecologic clinic and requires a special diagnostic tool. Objective: To assess the accuracy of hysteroscopy in diagnosing endometrial pathologies and to compare it with sonographic and histopathologic reports. Patients and Methods: A prospective study conducted in the Baghdad Teaching Hospital on 60 Iraqi females having varying complaints from abnormal uterine bleeding in pre- and post-menopausal women, infertility, and chronic pelvic pain with normal or abnormal ultrasound findings. Office hysteroscopy was done and
... Show More
(3)
Abstract Background: The emptied sheep’s ovarian follicles recently used as a container for spermatozoa during cryopreservation, it was found a proper carrier to cryopreserving spermatozoa in vapor-dependent cryopreservation. The aim of this study was to evaluate the effect of two periods of exposure to liquid nitrogen (LN2)vapor on the parameter of spermatozoa during cryopreservation in this technique. Method: The study was conducted on 30 semen samples from patients with oligozoospermia diagnosed by semen analysis according to the standard criteria of World Health Orgnization (WHO) 2010. Sheep’s ovarian follicles obtained from local slaughterhouse and prepared by slicing the ovaries and evacuating the follicular fluid and oocyt
... Show More
Abstract The means of self-determination have their peaceful and non-peaceful dimensions and are united(peaceful and non-peaceful) by international consensus adopted by international conventions and instruments. This has given it various dimensions at the applied level, especially in the light of the contemporary international developments witnessed by the world represented by a number of complete and incomplete implementation models that have nothing to do with the theory of truth Self-determination associated with the liberation of peoples from colonial domination or the liberation of oppressed nationalities
The research problem lies in: The use of positive and negative flexibility exercises to develop the special strength of the 400m hurdles player, that some young people face weakness and a problem in performance, which requires the need to prepare special exercises for physical and skill numbers using the types of exercises that have resilient strength, flexibility and have the effect on developing and determining the level of physical and skill performance. To develop 400m hurdles, special strength, explosive power and the characteristic velocity of arms and legs. Research aims: 1. Preparing positive and negative flexibility exercises to develop the special force and the effectiveness of 400m youth barriers. 2. Identify the effect of exerci
... Show MoreBackground: Dental anomalies might occur due to abnormal events during teeth development caused by environmental or genetic factors during histo differentiation or morph differentiation stages of embryological development. Aims of the study: To evaluate the distribution of developmental dental anomalies according to age and gender in relation to nutritional status in children attending College of Dentistry /University of Baghdad. Materials and method: After examination 5760 children aged 5-12 years of both genders only 147child with dental anomalies were found, all developmental dental anomalies that were clinically observable were recorded. The developmental dental anomalies which diagnosed in this study were supernumerary, missing teeth,
... Show MoreIt is well known that drilling fluid is a key parameter for optimizing drilling operations, cleaning the hole, and managing the rig hydraulics and margins of surge and swab pressures. Although the experimental works represent valid and reliable results, they are expensive and time consuming. In contrast, continuous and regular determination of the rheological fluid properties can perform its essential functions during good construction. The aim of this study is to develop empirical models to estimate the drilling mud rheological properties of water-based fluids with less need for lab measurements. This study provides two predictive techniques, multiple regression analysis and artificial neural networks, to determine the rheological
... Show More
Background: Age determination of skeletal remains is apart of many medico-legal as well as anthropological examination. Many anatomical structures have been studied, but the teeth and their measurements seem to be the most reliable method since teeth represent the most durable and resilient part of the skeleton. This study was undertaken for estimating the chronological age among Iraqi adult subjects based on various morphological variables of canine teeth using digital panoramic radiograph. Material and methods: The sample in the current study consisted of 240 Iraqi patients attending to the dental radiological clinic at College of dentistry/ Babylon University taking panoramic radiographs for different diagnostic purposes, the study samp
... Show MoreE-learning applications according to the levels of enlightenment (STEM Literacy) for physics teachers in the secondary stage. The sample consists of (400) teachers, at a rate of (200) males (50%), and (200)females (50%), distributed over (6) directorates of education in Baghdad governorate on both sides of Rusafa and Karkh. To verify the research goals, the researcher built a scale of e-learning applications according to the levels of STEM Literacy, which consists of (50) items distributed over (5) levels. The face validity of the scale and its stability were verified by extracting the stability coefficient through the internal consistency method “Alf-Cronbach”. The following statistical means were used: Pearson correlation coefficient,
... Show More