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: human epidermal growth factor receptor-2 (her2/neu) is related to growth factor receptors with alkaline kinase activity and it is regarded as important prognostic and therapeutic factor that can depended on in breast cancer therapy. HER2/neu expression by immunohistochemistry (IHC) is submitted to a great in terob server inconsistency. Subsequently additional confirmatory tests for assessment of gene alterations and amplification status are needed for patients with early or metastatic breast cancer. In situ hybridization techniques and specifically Chromogenic in situ hybridization (CISH) was arise as a practical, cost-effective, and alternative to fluorescent in situ hybridization in testing for gene alterationAims of the study
... Show MoreThe logistic regression model is an important statistical model showing the relationship between the binary variable and the explanatory variables. The large number of explanations that are usually used to illustrate the response led to the emergence of the problem of linear multiplicity between the explanatory variables that make estimating the parameters of the model not accurate.
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A nano manganese dioxide (MnO2) was electrodeposited galvanostatically onto a carbon fiber (CF) surface using the simple method of anodic electrodeposition. The composite electrode was characterized by field emission scanning electron microscopy (FESEM), and X-ray diffraction (XRD). Very few studies investigated the efficiency of this electrode for heavy metals removal, especially chromium. The electrosorption properties of the nano MnO2/CF electrode were examined by removing Cr(VI) ions from aqueous solutions. NaCl concentration, pH, and cell voltage were studied and optimized using the Box-Behnken design (BDD) to investigate their effects and interactions on the electrosorption process. The results showed that the
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Single Walled Carbon nanotubes (SWCNTs), as nano-needle structures, are good candidates as nanocarrier delivery systems that carry drug to the site of action. They are good due to their unique pharmaceutical properties. Teniposide is an anticancer drug, which is widely used, but it has a problem of low solubility. In this study, to improve the properties of carbon nanotubes, pre-functionalization of carbon nanotubes via carboxylation with strong acids has been performed and then functionalized through attaching them to the polymer and copolymer. Concurrently, a proper polymer-copolymer combination has been selected by the UV-Visible spectrometer at 880nm. It is selected based on the qualitative dispersibility analysis, the visual observa
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The research dealt with two variables first in the field of human resources represented by the empowerment of workers and second in operations through improved process in the framework of standards Quality Award European containing nine basic criteria (Leadership, Strategy, partnerships and resources, the results of the individuals, the results of the customer, the results of the community), including human resources and operations has been selected and the Ministry of Industry and Minerals as a community to search , which covered most of the industrial sectors of Iraq through the selection of a single company of every industrial sector and thus became the research sample (6 ) industrial companies in addition to the C
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This paper tackles with principal component analysis method (PCA ) to dimensionality reduction in the case of linear combinations to digital image processing and analysis. The PCA is statistical technique that shrinkages a multivariate data set consisting of inter-correlated variables into a data set consisting of variables that are uncorrelated linear combination, while ensuring the least possible loss of useful information. This method was applied to a group of satellite images of a certain area in the province of Basra, which represents the mouth of the Tigris and Euphrates rivers in the Shatt al-Arab in the province of Basra.
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Sara and other kid's Agony: - Back to Innocence to Save Iraq
Oil sector is one of the most important sectors affecting the ecological balance, as activity contributes to the oil companies to influence their working environment, both during the oil exploration and extraction process or during transfer from one place to another process. We will try through this research put an environmental audit program proposal takes into account all the financial aspects, commitment and performance, according to the laws and regulations and agreements as well as relevant international standards, was based on research on the premise that the development of an environmental proposal auditing program that includes environmental controls on oil industry phases which helps reduce or minimize environmental pollutants B
... Show MoreHumans knew writing and to blog motivated by the need for registration and documentation, and tried from the very beginning of research to find the most suitable material for this purpose, he used many different materials in form, nature, and composition, so it is written on the mud by the ancient Sumerian people in different forms and when the text is long Numbered as the pages of the book at the present time, this research will deal with the damage to manuscripts and then find ways to address them.
Wheat straw was modified with malonic acid in order to get low cost adsorbent have a good ability to remove copper and ferric ions from aqueous solutions, chemical modification temperature was 120°C and the time was 12 h. Parameters that affect the adsorption experiments were studied and found the optimum pH were 6 and 5 for copper and iron respectively and the time interval was 120 min and the adsorbent mass was 0.1 g. The values for adsorption isotherms parameters were determined according to Langmuir [qmax were 54.64 and 61.7 mg/g while b values were 0.234 and 0.22 mg/l] , Freundlich [Kf were 16.07 and 18.89 mg/g and n were 2.77 and 3.16], Temkin [B were 0.063 and 0.074 j/mol and At were 0.143 and 1.658 l/g] and for Dubinin-Radushkev
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