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. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.
Several new derivatives of 1, 2, 4-triazoles linked to phthalimide moiety were synthesized through following multisteps. The first step involved preparation of 2, 2-diphthalimidyl ethanoic acid [2] via reaction of two moles of phthalimide with dichloroacetic acid. Treatment of the resulted imide with ethanol in the second step afforded 2, 2-diphthalimidyl ester [3] which inturn was introduced in reaction with hydrazine hydrate in the third step, producing the corresponding hydrazide derivative [4]. The synthesized hydazide was introduced in different synthetic paths including treatment with carbon disulfide in alkaline solution then with hydrazine hydrate to afford the new 1, 2, 4-triazole [10]. Reaction of compound [10] with different alde
... Show MoreSeveral new derivatives of 1, 2, 4-triazoles linked to phthalimide moiety were synthesized through following multisteps. The first step involved preparation of 2, 2-diphthalimidyl ethanoic acid [2] via reaction of two moles of phthalimide with dichloroacetic acid. Treatment of the resulted imide with ethanol in the second step afforded 2,2-diphthalimidyl ester[3] which inturn was introduced in reaction with hydrazine hydrate in the third step ,producing the corresponding hydrazide derivative[4] .The synthesized hydazide was introduced in different synthetic paths including treatment with carbon disulfide in alkaline solution then with hydrazine hydrate to afford the new 1,2,4-triazole[10] .Reaction of com
... Show MoreWe propose a novel strategy to optimize the test suite required for testing both hardware and software in a production line. Here, the strategy is based on two processes: Quality Signing Process and Quality Verification Process, respectively. Unlike earlier work, the proposed strategy is based on integration of black box and white box techniques in order to derive an optimum test suite during the Quality Signing Process. In this case, the generated optimal test suite significantly improves the Quality Verification Process. Considering both processes, the novelty of the proposed strategy is the fact that the optimization and reduction of test suite is performed by selecting only mutant killing test cases from cumulating t-way test ca
... Show MoreThe pharmacophore 2-aminothiazole has an interesting role in pharmaceutical chemistry as this led to the synthesis of many types of compounds with diverse biological activity. Schiff base derivatives at the same time contribute to drug evolution importantly. In this review, the Schiff base derivatives of 2-aminothiazole formed and some of their metal complexes are being focused on, and the antimicrobial and anticancer activity of them is being illustrated.
The pharmacophore 2-aminothiazole has an interesting role in pharmaceutical chemistry as this led to the synthesis of many types of compounds with diverse biological activity. Schiff base derivatives at the same time contribute to drug evolution importantly. In this review, the Schiff base derivatives of 2-aminothiazole formed and some of their metal complexes are being focused on, and the antimicrobial and anticancer activity of them is being illustrated.
A series of new coumarin and N-amino-2-quinolone derivatives have been synthesized. The reaction of coumarin (1) with excess of Hydrazine hydrate 98% yielded 1-amino-2-quinolone (2), Compound (2) was reacted with different Sulfonyl chloride to yield Sulfonamides [ N-(2-oxoquinolin-1(2H)-yl) methane sulfonamide (3), N-(2-oxoquinolin-1(2H)-yl) Benzene sulfonamide (4) and 4-methyl-N-(2-oxoquinolin-1(2H)-yl) benzene sulfonamide (5) ], while reaction of 2-(4-methyl-2-oxo-2H-chromen-7-yloxy) acetic acid (8) with different amines yielded compounds [ 2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-N-(2-oxoquinolin-1(2H)-yl) acetamide (9) and N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-methyl-2-oxo-2H-chromen-7-yloxy)acetamide (10) ] th
... Show MoreA new Schiff bases ligand 4- ((2-hyolroxy phenylimino) methyl) -2, 6-dimethoxyphenol derived from condensation of 2- amino phenol with 4-hydroxy -3, 5-dimethoxy benzaldehyde have been synthesized and characterized by spectroscopy, spectra, Mass spectrum and elemental microanalysis (C.H.N). Metal Complexes with ions have been also synthesized and characterized spectroscopic methods spectroscopy, flame atomic absorption, molar conductivity measurements and magnetic susceptibility. These studies indicate that the moler ratio for the complexes. The complexes showed characteristics octahedral geometry with the (O,N) ligand coordinated in bidentate mode while with showed square planer. The enzyme activity of the ligand and i
... Show MoreThiazoles are heterocyclic nitrogenous compounds, which were given a great attention due to their antibacterial effect, antihypertensive, stimulating glucose absorption (like antibiotics), acts as cytoprotective agent. The present work is conducted to evaluate the degree of antibacterial activity on the growth activity of Escherichia Coli (E.Coli) and Pseudomonas aeruginosa (P. aeruginosa) by incubation with 2-methyl-4-(3,4 dihydroxy phenyl)-Thiazole compound (MDHPT). Optical density (O.B) was measured by turbidmetric method, any increase in O.D would represent the increase in the bacterial growth .The results showed that there was a 75.7 % inhibition when using 190.4 ïg/ml (MDHPT) solution and 64.3% was obtained when using concentr
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