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

Synthesis, characterization and pharmaceutical studies of schiff base from 2-pyrrolidinone derivative and imidazole-2-carboxaldehyde and corresponding complexes with Metal (||)

The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic aci

In a hybrid cooling solar thermal systems , a solar collector is used to convert solar energy into heat energy in order to super heat the refrigerant leaving the compressor, and this process helps in the transformation of refrigerant state from gaseous state to the liquid state in upper two-thirds of the condenser instead of the lower two-thirds such as in the traditional air-conditioning systems and this will reduce the energy needed to run the process of cooling .In this research two systems with a capacity of 2 tons each were used, a hybrid air-conditioning system with an evacuated tubes solar collector and a traditional air-conditioning system . The refrigerant of each type was R22.The comparison was in the amou

 The reaction of L-ascorbic acid with the tirchloroacetic acid in the presence of potassium hydroxide gave new product Bis[O,O-2,3;O,O-5,6(chlorocarboxylicmethyliden)]Lascorbic acid (H2L) which was isolated and characterized by 1H,13C-NMR, elemental analysis (C,H,N), UV-Visible and Fourier Transform Infrared (FTIR). The complexes of the ligand (H2L) with metal ions, M+2= (Cu, Co, Ni, Cd and Hg) were synthesized and characterized by FTIR, UV-Visible, molar conductance, atomic absorption, magnetic susceptibility and the molar ratio. The analysis evidence showed the binding of the metal ions with (H2L) through the bicarboxylato group manner resulting in six-coordinated metal ion. The TLC for (H2L) and complexes showed one spot for eac

The electrical insulation of the manufacture sulfonated phenol-formaldehyde viscous material (product) has been studied with Polyvinyl-acetate (PVA) and toluene diisocyanate (TDI) blend has been prepared by fixing percentage by weight 3:1 and mixed with different percentages by weight of the product sulfonated phenol formaldehyde viscous mass (SPF). The Fourier transform infrared (FTIR) spectroscopy is done on (SPF) resin powder and prepared film of PVA-TDI-SPF viscous mass. The quality factor (Q), dissipation factor (D), parallel resistance (Rp), series resistance (Rs), parallel capacitance (Cp), series capacitance (Cs) and phase shift (?) are measured. The calculated maximum dielectric constant (??) is 3.49x107 at sample (1) wt.1% SPF vis

The aim of this article is to solve the Volterra-Fredholm integro-differential equations of fractional order numerically by using the shifted Jacobi polynomial collocation method. The Jacobi polynomial and collocation method properties are presented. This technique is used to convert the problem into the solution of linear algebraic equations. The fractional derivatives are considered in the Caputo sense. Numerical examples are given to show the accuracy and reliability of the proposed technique.