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.
Anew Schiff base (NaHL) has been prepared from the reaction between the salt of amino acid glycine with 2-hydroxy naphthaldehyde. By tridentate Schiff base of (ONO), donors were characterized by using U.V and spectrophotometer techniques. Complexes of Co(II) Ni(II) Cu(II) and Zn(II) ion with the ligand have been prepared, these complexes were identified by infrared, electronic spectral data, elemental analysis, magnetic moments, and molar conductivity measurements. It is concluded from the elemental analysis that all the complexes have (1:2) [metal:ligand] molar ratios, octahedral, with the exception to Zn(II) complex which have (1:1)[metal:ligand] molar ratio.
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A new Schiff base ligand [L] [3-methyl-9,10 phenyl -6,7 dihydro-5,8 –dioxo-1,2 diazo –cyclo dodecu 2,11-diene ,4-one ] and its complexes with (Co(II), Ni(II), Cu (II), Zn(II) and Cd(II)) were synthesis.This ligand was prepared in three steps, in the first step a solution of salicyladehyed in methanol reacted under refluxed with hydrazine monohydrate to give an (intermediate compound 1) which reacted in the second step with sodium pyruvate to give an (intermediate compound 2) which gave the ligand [L] in the three step when it reacted with 1,2- dichloro ethane.The complexes were synthesized by direct reaction of the corresponding metal chloride with the ligand. The ligand and complexes were characterized by spectroscopic methods [IR, UV-
... Show MoreSome auditors may think that the audit process ends with discovering misstatements and informing management about them, while the discovery of misstatements may be classified by some as the first step in the phase of separating these distortions, as the auditor should collect these misstatements, evaluate them and detail them into misstatements involving errors or misstatements involving fraud Then evaluating it to material or immaterial according to what was stated in the international auditing standards and directing management to amend the essential ones. The importance of this research lies in identifying the concept of distortions and their types, identifying the method of evaluating distortions into substantial and non-essent
... Show MoreThe probability is considered one of the grammatical cases in all languages of the world. Expressions of probability in Spanish language are expressed by various structures, expressions and some verb tenses. By this study explains the grammatical cases, the verbal periphrases, the impersonal expressions, the future tenses (simple and perfect) and the conditional mode of probability in Spanish language .We have explains these cases in detail with examples that have extracted from various spanish grammar books .The specific objective of this study is to know the resources and constructions of probability in Spanish language and their translation in Arabic language.
ABSTRACT : This research involves the synthesis of five to seven heterocyclic compounds starting with Schiff’s bases which derived from oxime as a starting material. 1.3-oxazepine derivatives were prepared from adding different anhydrides to the Schiff bases, tetrazole and thiazolidinone derivatives synthesized from add sodium azide and thioglycolic acid to the same Schiff’s bases as a five members ring. Pyrimidine derivatives were prepared after the reaction of the azomethine group with acetyl chloride and then urea and thiourea to synthesis on derivatives contain the six members ring. Another step included identified and confirmed these compounds by FT- IR, 1HNMR, TLC and 13CNMR finally, step included the assay of biological activity
... Show MoreThe researchers seek to shed light on the importance of accounting disclosure on social responsibility, and the research aims to provide a theoretical approach to social accounting and its disclosure, identify the concept of sustainable development, highlight the theoretical foundations of sustainable development and employ disclosure of social responsibility towards achieving the goals of sustainable development, and identify the impact of The accounting disclosure on social responsibility in achieving sustainable development goals, and the research problem can be reviewed by asking the following question (Does the accounting disclosure of the social responsibility of economic units contribute to achieving sustainable developmen
... Show MoreThe new organic reagent 2-[Benzo thiazolyl azo]-4,5-diphenyl imidazole was prepared and used as complexing agent for separation and spectrophotometric determination of Cu2+ ion in some samples include plants, soil, water and human blood serum. Initially determined all factors effect on extraction method and the results show optimum pH was (pHex=9), optimum concentration was 40?g/5mLCu2+ and optimum shaking time was (15min.), as well stoichiometry study appears the complex structure was 1:1 Cu2+: BTADPI. Interferences effect of cations were studied. Synergism effect shows MIBK gave increasing in distribution ratio (D). Organic solvent effect appears there is no any linear relation between dielectric constant for organic solvent used and dis
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The study sought to identify the attitudes of PhD students towards establishing the field of educational administration. The study followed the descriptive survey method. The questionnaire was used to collect information from the study community consisting of (95) male and female students in the department of educational administration and Planning. Among the most important results about students ’attitudes towards establishing the educational administration field are the following: 1) identifying the necessity of establishing the educational administration field. 2) Encouraging students to attend seminars and scientific conferences in Islamic rooting. 3) there are no statistically significant differences in the attitudes of doctoral s
... Show MoreSome methods recommended abroad to control the oriental hornet, Vespa orientalis L., attacking the honey bee, Apis mellifera L., colonies were tested, with some modifications, for the first time under the Iraqi conditions. One of these methods was carried out by covering the hive entrance with a piece of queen excluder to prevent the hornet from entering the hive. Also, the position of hive stand was reversed to deprive the hornet from using the flight board as a stage for waiting and creeping toward the defending bees. The second method was carried out by fixing a cardboard cone as a bee passage at the hive entrance to hinder the entry of the hornet into the hive. Both of these methods were found to be unsuccessful to
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