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 nit

ABSTRACT. A new three metal complexes of La(III), Ce(IV) and UO2(II) ions have been synthesized based on a Schiff base derived from the condensation of L-histidine and anisaldehyde. All prepared compounds were characterized by different spectroscopic techniques and Density-functional theory (DFT) calculations. The complexes were proposed to have an octahedral structure based on the investigated results. The optimized shape, numbering system, and dipole moment vector of Ligand and La, Ce, and UO2 (1:1) chelates were investigated. The Schiff base ligand and complexes exhibit moderate action against all of the bacteria tested, with P. aeruginosa, Klebsiella sp., and E. faecalis respectively being the order of inhibition.  

Background: The skull base and the hard palate contain many anatomical features that make them rich in information which are useful in sex differentiation; in addition to that they have the ability to resist the hardest environmental conditions that support them in making sex differentiation. Three dimensional computed tomographic techniques has important role in differentiation between sex since it offers images with very accurate data and details of all anatomical structures with high resolution. This study was made to study sex variations among Iraqi sample by craniometric linear measurements of the hard palate and the skull base using 3D reconstructed Computed Tomographic scan. Materials and methods: This study composed of 100 Iraqi su

The two-neutron halo-nuclei (¹⁷B, ¹¹Li, ⁸He) was investigated using a two-body nucleon density distribution (2BNDD) with two frequency shell model (TFSM). The structure of valence two-neutron of ¹⁷B  nucleus in a pure (1d_5/2) state and in a pure (1p_1/2) state for  ¹¹L and ⁸He nuclei. For our tested nucleus, an efficient (2BNDD's) operator for point nucleon system folded with two-body correlation operator's functions was used to investigate nuclear matter density distributions, root-mean square (rms) radii, and elastic electron scattering form factors. In the nucleon-nucleon forces the correlation took account of

Coupling reaction of 2-amino benzoic acid with 8-hydroxy quinoline gave bidentate azo ligand. The prepared ligand has been identified by Microelemental Analysis,1HNMR,FT-IR and UV-Vis spectroscopic techniques. Treatment of the prepared ligand with the following metal ions (ZnII,CdII and HgII) in aqueous ethanol with a 1:2 M:L ratio and at optimum pH, yielded a series of neutral complexes of the general formula [M(L)2]. The prepared complexes have been characterized by using flame atomic absorption, (C.H.N) Analysis, FT-IR and UV-Vis spectroscopic methods as well as conductivity measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range

      The present study stresses two of the most significant aspects of linguistic approach: Pragmatics” and the “Speech Act Theory”, revealing its importance and the stages and levels of development through Hebrew language’s speech acts analysis including (political speech, the Holy Bible, Hebrew stories).

       Chronologically, Pragmatics has always been the center of linguists’ interests due to its importance in linguistic decryptions, particularly, through “Speech Act Theory” that has been initiated and developed by the most prominent philosophers and linguistics.

        The prese

Hepatitis C virus (HCV) is a liver disease that affects14 million people. Feasible research was conducted for identifying the genotypes and allele frequency of some single nucleotide polymorphisms (SNPs) of the IL-28β genes and their predictive role in disease incidence in Iraqi patients. The SNPs (rs28416813, rs4803219, rs11881222, and rs8103142) of IL-28β have been associated with susceptibility to several diseases. Ninety eight (98) HCV patients were included in this research; with average age ± SE (42.28 ± 3.44) years. Also, 80 healthy people (with average age ± SE (29.40 ± 2.84) years) were included as a control group. The SNPs were detected by allele-specific PCR (polymerase chain reaction) using specific primers. The re

New complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligan