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.
Background: During the pandemic, Corona virus forced many people, especially students, to spend more time than before on the computer and smartphone to study and communicate. The poor posture of the body may have worse effect on its body parts , most of which is the cervical spine (forward head posture). Objective: To assess the incidence of neck pain and the associated factors among undergraduate medical students related to position during E learning Subjects and Methods: Cross-sectional study was conducted among medical students in three Iraqi universities during 2021. The sample size was 152. Online questionnaire by Google forms sampling method were used to collect the data which was analysed using SPSS 25. Results: The perce
... Show More
Phenytoin selective electrodes were constructed based on penytoin-phosphotungstate (Ph-PT) complex with different plasticizers; di-butyl phosphate (DBP), tri-butyl phosphate (TBP), di-butyl phthalate (DBPH),and o-nitro phenyl octyl ether (NPOE) phthalate. The electrodes based on DBPH, ONPOE plasticizers gave Narnistain slope which are, 56.4 and 55.3mV/decade with detection limit of 1.9x10-5 M , 1.8x10-5 and concentration range 10-1 to 10-4 M and pH range 3.0 – 8.0. The electrodes based on TBP and DBP showed non-Nernistain slopes, 40.2,40.5 mV/decade for both plasticizers. Interfering of some cations was investigated and shows no interfering with electrodes response. Potentiometric methods were used for measuring phenytion in
... Show More
This paper identifies and describes the textual densities of ideational metaphors through the application of GM theory (Halliday, 1994) to the textual analysis of two twentieth century English short stories: one American (The Mansion (1910-11), by Henry Jackson van Dyke Jr.), and one British (Home (1951), by William Somerset Maugham). One aim is to get at textually verifiable statistical evidence that attests to the observed dominance of GM nominalization in academic and scientific texts, rather than to fiction (e.g. Halliday and Martin (1993). Another aim is to explore any significant differentiation in GM’s us by the two short- story writers. The research has been carried out by identifying, describing, and statistically analysi
... Show More
In this paper Heun method has been used to find numerical solution for first order nonlinear functional differential equation. Moreover, this method has been modified in order to treat system of nonlinear functional differential equations .two numerical examples are given for conciliated the results of this method.
Background: Blood vessels injury is one of the most
common causes of medical emergencies that admitted to
hospitals and at the same time it regarded as one of the
most important causes of death. They may represent less
than 15% of all injuries; they deserve special attention
because of their severe complications.
Objective: The aim of the present study is to assess
anatomically the injures of major arteries and veins in the
lower limb with their management.
Methods: The present study extended from April 2006 to
February 2007, in which 65 patients with lower limb
vascular injury were examined in Emergency Department
and Forensic Medicine Department of Tikrit Teaching
Hospital in Salah-Aldin governora
The use of silicon carbide is increasing significantly in the fields of research and technology. Topological indices enable data gathering on algebraic graphs and provide a mathematical framework for analyzing the chemical structural characteristics. In this paper, well-known degree-based topological indices are used to analyze the chemical structures of silicon carbides. To evaluate the features of various chemical or non-chemical networks, a variety of topological indices are defined. In this paper, a new concept related to the degree of the graph called "bi-distance" is introduced, which is used to calculate all the additive as well as multiplicative degree-based indices for the isomer of silicon carbide, Si2
... Show More
(4)
(2)
The aim of the current research is to identify the self-control of kindergarten teachers as well as to identify the significance of the differences according to a variable (years of service, academic achievement, specialization). Its final paragraphs consist of (35) paragraphs, and its psychometric properties were verified and the tool was applied to a sample of (400) teachers chosen randomly from kindergarten teachers affiliated to the General Directorates of Education in Baghdad, Rusafa, and Karkh for the academic year 2019-2020
In light of the objectives of the current research, the following results were reached
- The current research sample is from kindergarten teachers with self-contro
- There are diffe