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.
The subject of marketing culture and mental image is one of the important topics in the field of management. There is no study that combines these two variables. The research is important because of the increasing importance of the subject. The future direction of the company in question will support the company's economic and marketing responsibilities. And reflect the company's mental image, as a culture that contributes to changing the reality of the organization investigated by polling the views of a sample of managers in the General Company for Vegetable Oil Industry, which (30) out of the (65) individual, and There are two hypotheses of research: There is a significant
... Show More
The topological parameters of the metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3]1 (Cp* = η5 -C5Me4Et), (Cp = η5 -C5Me5), was explored by using the Quantum Theory of Atoms-in-Molecules (QTAIM). The properties of bond critical points such as the bond delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density H(r), the local potential energy density V(r) and ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison of the topological processes of different atom-atom interactions has become possible than
... Show More
(3)
(3)
This paper investigates the performance evaluation of two state feedback controllers, Pole Placement (PP) and Linear Quadratic Regulator (LQR). The two controllers are designed for a Mass-Spring-Damper (MSD) system found in numerous applications to stabilize the MSD system performance and minimize the position tracking error of the system output. The state space model of the MSD system is first developed. Then, two meta-heuristic optimizations, Simulated Annealing (SA) optimization and Ant Colony (AC) optimization are utilized to optimize feedback gains matrix K of the PP and the weighting matrices Q and R of the LQR to make the MSD system reach stabilization and reduce the oscillation of the response. The Matlab softwar
... Show More
(2)
In this work, the preparation of new multidentate Schiff-base lig and and its metal complexes are described. The formation of the lig and{ 2,2`((5-methyl-1,3-phenylene)-bis-(oxy))-bis-N`(E`)-2- hydroxybenzylideneacetohydrazide}[H2L] was prepared from the reaction {2,2-((5-methyl-1,3-phenylene)-bis-(oxy))- di-(acetohydrazide)}[M]precursor and salicylaldehyde in a 1:2 mole ratio, respectively. The reaction of the lig and [H2L] with (Cr+3 , Mn+2 and Fe+2 )metal ions in a 1:2 (L:M) mole ratio. Ligand and complexes were characterised via spectroscopic analyses; [FT-IR, UV-Vis spectroscopy,(C.H.N) microanalysis, chloride content, thermal analysis(TG), electrospray mass, magnetic susceptibility and conductivity measurements. The characterisation d
... Show More
(5)
(1)
KE Sharquie, AA Noaimi, AM Oweid, JSSDDS, 2009 - Cited by 2
This research cancellations in life insurance policies and their impact on the solvency of the insurance companies (Applied Research in the Iraqi general insurance company), The study was descriptive approach in identifying and addressing variables which consists of {cancellations in life insurance} independent variable, the financial solvency of insurance companies as the dependent variable, and for the purpose of achieving the objectives of the research were formulated one hypothesis has been tested in the Iraqi insurance company, the researcher used the financial statements in the collection data needed for the study and information . The research found a number of conclusions highlighted that inflation, as well as economic variables
... Show More
The study aimed to identify the awareness degree of teacher students in the department of Arabic language and their supervisors at Al-aqsa University for their future roles in the age of knowledge. To achieve this objective, descriptive- analytical approach was used. The instruments of this study were two questionnaires: first one consist of (20) item for teacher students, and the second consist of (27) item for educational supervisors which covered three roles: professional, technological, and humanitarian. The sample was (120) student selected randomly, and (39) supervisors of Arabic language. The result revealed that the mean of degree awareness of teacher students and their supervisors of future role are (3.857), (3.472) respectively
... Show More
(1)