Preferred Language
Articles
/
GBYQtIcBVTCNdQwC9lw8
Catalytic Hydrogenation of p-Chloronitrobenzene to p-Chloroaniline Mediated by $γ$-Mo2N
...Show More Authors

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.

Preview PDF
Quick Preview PDF
Publication Date
Mon Jan 08 2024
Journal Name
Iraqi Journal For Computer Science And Mathematics
Applications for the groups S.U.T.(2,p) where p prime upper than 9
...Show More Authors

The problem of finding the cyclic decomposition (c.d.) for the groups ), where  prime upper than 9 is determined in this work. Also, we compute the Artin characters (A.ch.) and Artin indicator (A.ind.) for the same groups, we obtain that after computing the conjugacy classes, cyclic subgroups, the ordinary character table (o.ch.ta.) and the rational valued character table for each group.

View Publication
Scopus Crossref
Publication Date
Sun Jan 01 2017
Journal Name
Catalysis Science & Technology
Mechanisms governing selective hydrogenation of acetylene over γ-Mo<sub>2</sub>N surfaces
...Show More Authors

We demonstrate that the selective hydrogenation of acetylene depends on energy profile of the partial and full hydrogenation routes and the thermodynamic stability of adsorbed C2H2 in comparison to C2H4.

View Publication
Scopus (26)
Crossref (25)
Scopus Clarivate Crossref
Publication Date
Tue Jan 30 2024
Journal Name
Iraqi Journal Of Science
Triple-P Panel (Procalcitonin, Presepsin and Pentraxin3) to Confirm Sepsis
...Show More Authors

     A total of 65 blood samples (25 culture positive sepsis and 40 culture negative sepsis) from patients with sepsis symptoms who resided in the ICU of Hilla city hospitals, were collected, as well as 25 samples as a control (healthy persons) during a period from January to June 2022. Data was documented at the time of admission to the ICU. Regarding PSN and PCT concentration (P value= 0.001), the control group had a significant difference from both the two patients’ groups (culture positive and negative groups of sepsis). Whereas the difference was not significant for the PTX3 concentration among patients and control (P value = 0.56). Furthermore, PSN and PCT concentrations did not significantly differ between the culture positi

... Show More
View Publication Preview PDF
Scopus Crossref
Publication Date
Thu Apr 27 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
On Semi-p-Proper Mappings
...Show More Authors

  The aim of this paper is to introduce a new type of proper mappings called semi-p-proper mapping by using semi-p-open sets, which is weaker than the proper mapping. Some properties and characterizations of this type of mappings are given.

View Publication Preview PDF
Publication Date
Fri Jan 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Ϣ-Semi-p Open Set :
...Show More Authors

Csaszar introduced the concept of generalized topological space and a new open set in a generalized topological space called -preopen in 2002 and 2005, respectively. Definitions of -preinterior and -preclosuer were given. Successively, several studies have appeared to give many generalizations for an open set. The object of our paper is to give a new type of generalization of an open set in a generalized topological space called -semi-p-open set. We present the definition of this set with its equivalent. We give definitions of -semi-p-interior and -semi-p-closure of a set and discuss their properties. Also the properties of -preinterior and -preclosuer are discussed. In addition, we give a new type of continuous function

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sun Oct 03 2010
Journal Name
Baghdad Science Journal
On Semi-p-Compact Space
...Show More Authors

Publication Date
Sun Dec 05 2010
Journal Name
Baghdad Science Journal
On Semi-p-Compact Space1
...Show More Authors

The purpose of this paper is to introduce a new type of compact spaces, namely semi-p-compact spaces which are stronger than compact spaces; we give properties and characterizations of semi-p-compact spaces.

View Publication Preview PDF
Crossref
Publication Date
Mon Sep 18 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Adenosine DeaminaseActivity IN p - Thalass emia
...Show More Authors

The activity ·of adenosine dcaminase enzyn1e· has  been  investigated in   normal  and   thalassaemic  sera.  The  data  obtaiJ1ed were   refl  cts   an elevation  of' the  enzyme   ctivity in thalassaemic samples compared with those  of  healthy  normal objects. The  study  was  carried  out  with  (6.5)PH value  and  37C   as ma.x.Lmum  temperature. This  study  was comprehensive to the electrophopretic behavior of the hemolysate serum   in a step  of electrophoresis analysis of the thalassaemic-and normal  hemoglobin.

View Publication Preview PDF
Publication Date
Sat May 01 2010
Journal Name
College Of Education Journal, Al-mustansiriyah University
Artin Characters for the Special Linear Group SL(2,p) where p is a prime number  19
...Show More Authors

Publication Date
Sun Jan 30 2022
Journal Name
Iraqi Journal Of Science
Preparation and Characterization of New Mixed Ligand Complexes of (p-Methyl Anilino)-p-Chloro Phenyl Acetonitrile and Ethylene Diamine
...Show More Authors

New mixed ligand complexes of some metal ions Zn(II), Cd(II) and Hg(II) were prepared by reacting with mixture of two bidentate ligands [ HL = (P-methyl anilino) –P– chloro phenyl acetonitrile and en = ethylene diamine] in a molar ratio of 1:1:1[ M : HL : en] in ethanol . The ligand HL was previously prepared by Strecker’s procedure which includes the reaction of p- toluidine with P- chlorobenzaldehyde in the presence of KCN in acidic medium. The structures of new compounds were identified by elemental analyses, atomic absorption and thermal analyses TG/DTG in addition to FTIR and U.V-VIS. Spectra. The electrical conductivity measurements of metal complexes were also determined. From the obtained data the octahedral structure was s

... Show More
View Publication Preview PDF