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 search involve the synthesis of some new 1,3-oxazepine and 1,3-diazepine derivatives were synthesized from Schiff base. The Schiff base (VIII) prepared from reaction of aldehyde (IV) derived from L-ascorbic acid with aromatic amine ([2-(4- nitrophenyl)-5-(4-aminophenyl)-1,3,4-oxadiazole] (VII). Oxazepine compounds (IX-XI) were synthesized from the cyclic condensation of Schiff base (VIII) with (maleic, phthalic and 3-nitrophthalic) anhydride, compounds (IX-XI) that were reacted with p-methoxyaniline to give diazepine derivatives (XII-XIV). The structures of the new synthesized compounds have been confirmed by physical properties and spectroscopy measurements such as FTIR, and some of them by 1 H-NMR, 13 CNMR, Mass, and evaluated

bstract The aim of this work covers the synthesis and characterization of the new tertra dentate ligand (H4L) containing (N and O) as donor set atoms kind (N2O2) where: H4L=Bis-1,2 (2,4- dihydroxybenzylediene phylinediamine . The preparation of ligand contains reaction 2, 4 - Dihydroxy benzaldehyde and o-phenylene diamine . Schiff base was reacted with some metal ions in the presence of methanol to give the complexes in the general formula [M (H2L)] where: MII = Co, Ni, Cu, Zn, Cd. All compounds were characterized by spectroscopic methods I.R , U.V.-Vis, metal content and molar conductivity measurements, showed that the complexes are non-electrolyte. The proposed geometry for all of the proposed complexes was a tetrahedral while Ni complex

four coordinated complexes for divalent metal ions : Mn, Fe, Co, Ni, Cu and Cd have been synthesized using bidentate Schiff base ligand type (NN)formed by the condensation of o-phenylenediamine , p- methylbenzadehyde and furfural in methanol. The ligand was reacted with divalent metal chloride forming complexes of the types :[M(L)Cl2] where : MII=Mn, Fe, Ni, Cu, and Cd . These new compounds were characterized by elemental analysis, spectroscopic methods (FT-IR, U.V-Vis, 1HNMR (for ligand only and atomic absorption) , magnetic susceptibility, chloride content along with conductivity measurement. These studies revealed that the geometry for all complexes about central metal ion is tetrahedral.

Aim: To evaluate the cytotoxic activity of newly synthesized a series of novel HDAC inhibitors comprising sulfonamide as zinc binding group and Isatin derivatives as cap group joined by mono amide linker as required to act as HDAC inhibitors. Materials and Methods: The utilization of sulfonamide as zinc binding group joined by N-alkylation reaction with ethyl-bromo hexanoate as linker group that joined by amide reaction with Isatin derivatives as cap groups which known to possess antitumor activity in the designed of new histone deacetylase inhibitors and using the docking and MTT assay to evaluate the compounds. Results: Four compounds have been synthesized and characterized successfully by ART-FTIR, NMR and ESI-Ms. the compounds w

In this work, prepared new ligand namely 5-(2,4-dichloro-phenyl)-1,3,4-oxadiazole-2-(3H)-thion, was obtained from the 2,4-dichlorobenzoyl chloride with hydrazine, after that reaxtion with CS2/KOH in methanol.

The ligand [Potassium (E)-(4-(((2-((1-(3-aminophenyl) ethylidene) amino)-4-oxo-1, 4-dihydropteridin-6-yl) methyl) amino) benzoyl)-L-glutamate] was prepared from the condensation reaction of folic acid with (3-aminoacetophenone) through Schiff reaction to give a new Schiff base ligand [H2L]. The ligand [H2L] was characterized by elemental analysis CHN, atomic absorption (AA),(FT-IR),(UV-Vis), TLC, ES mass (for spectroscopes), molar conductance, and melting point. The new Schiff base ligand [H2L], reacts with Mn (II), Co (II), Ni (II), Cu (II), Cr (III) and Cd (II) metal ions and (2-aminophenol),(metal: derivative ligand: 2-aminophenol) to give a series of new mixed complexes in the general formula:-K3 [M2 (HL)(HA) 2],(where M= Mn (II) and Cd

Background: Recent advancements in molecular techniques have identified over 450 genotypes of Human Papillomavirus (HPV), classified into low- and high-oncogenic risk categories. The rise in high-oncogenic risk HPV genotypes has been linked to various cancers, including those affecting the oral, oropharyngeal, and nasopharyngeal regions in both pediatric and adult populations. Methods: In this study, a cohort of 102 tonsillar tissue samples was included. This comprised 40 specimens from pediatric patients aged 4 to 9 years with nasopharyngeal adenoid hypertrophies, and 42 specimens from pediatric patients aged 5 to 12 years with palatine tonsillar hypertrophies. Among the 82 tonsillar tissue samples analyzed, 38 were from pediatric patients

In this work, Schiff base ligands L1: N, N-bis (2-hydroxy-1-naphthaldehyde) hydrazine, L2: N, N-bis (salicylidene) hydrazine, and L3:N –salicylidene- hydrazine were synthesized by condensation reaction. The prepared ligands were reacted with specific divalent metal ions such as (Mn2+, Fe2+, Ni2+) to prepare their complexes. The ligands and complexes were characterized by C.H.N, FT-IR, UV-Vis, solubility, melting point and magnetic susceptibility measurements. The results show that the ligands of complexes (Mn2+, Fe2+) have octahedral geometry while the ligands of complexes (Ni2+) have tetrahedral geometry.