This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

A synthesis series of new heterocyclic derivatives (A2-A7) (pyrrole, pyridazine, oxazine and imidazol) derived from 4-acetyl-2,5-dichloro-1-(3,5-dinitrophenyl)-1H-pyrrole-3-carboxylate(A1) have been synthesised. Synthesis of compound (A2) by the reaction of starting material (A1) with hydroxyl amine hydrochloride in the presence of pyridine. Compound (A2) was reacted with hydrazine hydrate in dry benzene to give (A3) derivative. The compound )A3( deals with sodium nitrite to give diazonium salt, and the reaction diazonium salt with ethyl acetoacetate to produce compound (A4). To a mixture of compound (A4) and hydroxyl amine with sttired to yield (A5).Compound (A6) was prepared by reaction compound (A4) with thiosemicarbazide in presence

Investigation of mesomorphic properties of new 1,3,4-thiadiazolines (which are synthesised via many steps in Scheme 1) was carried out in this study. These compounds are designed to have a heterocyclic unit, a carboxylate linkage group and a polar ether chain at the end of the molecule adjacent to the benzene ring, which enhance the dipolar interactions forces (varied from one to eight carbons) to investigate the association properties of their phases. The structure of the target compounds and the intermediates were confirmed by 1H NMR, 13C NMR, mass and FTIR spectral techniques. Polarised microscopic studies revealed that all the compounds in the series exhibited enantiotropic liquid crystalline properties. This was further confirmed using

This study include design and synthesis of 2 derivatives of compounds consisting of mefenamic acid, glycine and organic nitrates (2-nitrooxy ethanol or 1,3-dinitrooxy-2-propanol). Nitric oxide NO has been reported to support many of the same mucosal protection mechanisms as prostaglandins and is sufficient for acute gastroprotection and ulcer healing. So we suppose these 2 compounds would reduce non-steroidal anti-inflammatory drugs NSAIDs gastrointestinal side effect.

Key words: Non-Steroidal anti-inflammatory dr

The phenyl hydrazine was react readily with acetic acid chloride in [1:2] ratio in alkyl of ethanolic solution, and refluxe for five hours to produce a new ligand of (N-Carboxymethyl-N-phenyl-hydrazino)-acetic acid [H2L].

Aluminum oxide (ALO) was grafted by acrylic acid monomer (AlO-AM) and then, it was polymerized to produce alumina grafted poly(acrylic acid) (AlO-AP). The prepared AlO-AM and AlO-AP were characterized by Fourier-transform infrared, differential scanning calorimetry , thermogravemetric analyzer and particle size distribution. Adsorption equilibrium isotherms, adsorption kinetics and thermodynamic studies of the batch adsorption process were used to examine the fundamental adsorption properties of phenol (P) and p-chlorophenol (PCP). The experimental equilibrium adsorption data were analyzed by three widely used two-parameters Langmuir, Freundlich and DubininRadushkevich isotherms. The maximum P and PCP adsorption capacities based on t

The purpose of this research is to prepare new vanillic acid derivatives with 1,2,4-triazole-3-thiol heterocyclic ring and evaluate their antimicrobial activity in a preliminary assessment. A multistep synthesis was established for the preparation of new vanillic acid-triazole conjugates. The intermediate of 4-(4-amino-5-mercapto-4H-1,2,4-triazol-3-yl)-2-methoxyphenol (4) reacts with different heterocyclic aldehydes (thiophene-2-carboxaldehyde, pyrrole-2-carboxaldehyde, thiophene-3-carboxaldehyde, and furfural ) in ethanol containing few drops of acetic acid yielded the corresponding 4-(4-(substituted amino)-5-mercapto-4H-1,2,4-1triazol-3-yl)-2-methoxy phenol derivatives (

The purpose of this research is to prepare new vanillic acid derivatives with 1,2,4-triazole-3-thiol heterocyclic ring and evaluate their antimicrobial activity in a preliminary assessment. A multistep synthesis was established for the preparation of new vanillic acid-triazole conjugates. The intermediate of 4-(4-amino-5-mercapto-4H-1,2,4-triazol-3-yl)-2-methoxyphenol (4) reacts with different heterocyclic aldehydes (thiophene-2-carboxaldehyde, pyrrole-2-carboxaldehyde, thiophene-3-carboxaldehyde, and furfural ) in ethanol containing few drops of acetic acid yielded the corresponding 4-(4-(substituted amino)-5-mercapto-4H-1,2,4-1triazol-3-yl)-2-methoxy phenol derivatives (5-8). These compounds were characterized spectroscopically by

The synthesis, characterization and mesomorphic properties of two new series of triazine-core based liquid crystals have been investigated. The amino triazine derivatives were characterized by elemental analysis, Fourier transforms infrared (FTIR), 1HNMR and mass spectroscopy. The liquid crystalline properties of these compounds were examined by differential scanning calorimetry (DSC) and polarizing optical microscopy (POM). DSC and POM confirmed nematic (N) and columnar mesophase textures of the materials. The formation of mesomorphic properties was found to be dependent on the number of methylene unit in alkoxy side chains.