Amid the growing demand for multifunctional and environmentally benign materials, lead-free double perovskites have emerged as a strategically important development in advanced functional materials research. This study presents the synthesis of Ba2PrMnO6 (BPMO) double perovskite nanocrystals for the first time via a hydrothermal method, and a comprehensive evaluation has been conducted using the density functional theory (DFT) framework. Structural, thermodynamic, electronic, optical, and mechanical properties were investigated through X-ray diffraction (XRD), ultraviolet-visible (UV-vis) spectroscopy, FESEM/EDX, FTIR, and density functional theory (DFT) calculations. XRD confirms a stable tetragonal I4/m phase with experimental lattice constants in excellent agreement with theory. UV-vis analysis reveals their semiconducting nature with a bandgap of 1.98 eV, consistent with DFT calculations, whereas electronic structure calculations show a combination of metallic and semiconducting behavior across spin channels. FESEM reveals nanoscale grains with an average particle size of ∼58 nm, while EDX confirms the elemental composition, purity and uniformity. FTIR identifies the presence of PrO6 and MnO6 octahedra in the sample. Optical spectra, dielectric response, and absorption features indicate the presence of strong orbital hybridization effects. Mechanical and thermodynamic stability demonstrates stable elastic behavior, phonon integrity, and predictable thermal trends, confirming the robustness of BPMO over a wide temperature range. A strong correlation between the lattice parameters, structural distortion, octahedral tilting, spin-polarized bandgap, and optical response underscores the potential of BPMO as a promising candidate for next-generation spintronic and optoelectronic applications. This journal is © The Royal Society of Chemistry,
Highly Modified Asphalt (HiMA) binders have garnered significant attention due to their superior resistance to rutting, fatigue cracking, and thermal distress under heavy traffic loads and extreme environmental conditions. While elastomeric polymers such as Styrene- Butadiene-Styrene (SBS) have been extensively used in HiMA applications, the potential of plastomeric polymers, including Polyethylene (PE) and Ethylene Vinyl Acetate (EVA), remains largely unexplored. This study aims to evaluate the performance of reference binder (RB) modified with plastomeric HiMA asphalt in comparison to SBS-modified binders and determine the optimal polymer dosage for achieving an optimal balance between rutting resistance and fatigue durability. The experi
... Show MoreThe current research included (the evaluation of Information Security Management System on according to international standard (ISO / IEC 27001: 2013) in Iraqi Commission for Computers and Informatics), for the development of an administrative system for information security is considered a priority in the present day, and in the light of the organizations dependence on computers and information technology in work and communication with others. The international legitimacy (represented by the International Organization for standardization (ISO)) remains the basis for matching and commitment and the importance of the application of information Security Management System accordi
... Show More1-[4-(4-Acetyl-2-hydroxy-phenylazo)-phenyl]-ethanone (L1) and 1-[3-Hydroxy-4(4-nitro-phenylazo)-phenyl]-ethanone (L2) were readied by combination the diazonium salts of amines with 3-hydroxyacetophenone. (C.H.N) analyses, infrared spectra, UV–vis electronic absorption spectra, 1H and 13CNMR spectral mechanisms are use to identified of the ligands. Complexes of Ni+2 and Cu+2 were performed as well depicted. The formation of complexes has been identified by using atomic absorption of flame, elemental analysis, infrared spectra and UV-Vis spectral process as well conductivity and magnetic quantifications. Nature of compounds produced have been studied obeyed the mole ratio and continuous contrast methods, Beer's law followed during a concent
... Show More1-[4-(2-Hydroxy-4, 6-dimethyl-phenylazo)-phenol]-ethanone (HL1) and 2-(4-methoxy-phenylazo)-3, 5-dimethyl-phenol (HL2) were produced by combination the diazonium salts of amines with 3, 5-dimethylphenol. The geometry of azo compounds was resolved on the basis of (C.H.N) analyses, 1H and 13CNMR, FT-IR and UV-Vis spectroscopic mechanisms. Complexes of La (III) and Rh (III) have been performed and depicted. The formation of complexes has been identified by using elemental analysis, FT-IR and UV-Vis spectroscopic process as well, conductivity molar quantifications. Nature of complexes produced have been studied obeyed mole ratio and continuous alteration ways, Beer's law followed through a concentration scope (1×10-4 - 3×10-4 M). H
... Show MoreThe research includes preparation of a new Schiff base from the condensation of sulfonic acid with 2-phthalaldehyde by dissolving (0.2 g, 0.346 mmole) of the ligand (L) in (10 ml) of absolute ethanol, then 0.06 g of potassium hydroxide (KOH) dissolved in 10 ml of distilled water added to it and reacting the product with some binary metal salts (Mn, Co, Ni, Cu, Cd, Zn, Pt, Hg). The biological study was conducted against two types of gram-positive and gram-negative bacteria, Staphylococcus. aureus and Escherichia coli, and the fungus Candida albicans was also used. All the prepared complexes showed higher activity against bacteria and fungi than the ligand for the free Schiff base. The total antioxidant content of the ligand and the c
... Show MoreNew series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr
... Show MoreNew series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydroxyl for t
... Show MoreA variety of liquid crystals comprising heterocyclics 1,3,4-oxadiazol ring [III], aminooxazol [IV]a, and aminothiazol [IV]b were synthesized through a number of steps, beginning of the reaction of 3, 3'- dimethyl - [1, 1'-biphenyl] -4, 4'- diamin, ethyl monochloroacetate and sodium acetate to synthesize diacetate compound[I]. The diester reacted with hydrazine hydrate(N2H4-H2O) to give dihydrazide compound [II], then reacted with Pyruvic acid and phosphorous oxychloride to produce diketone compound [III]. The last compound was reacted with urea and thiourea to give aminooxazol and aminothiazol respectively. The synthesized compounds actually characterized and determined the structures by melting points, FT-IR and 1H-NMR spectroscopies. By u
... Show MoreA successful synthesis of SBA-15 with semi-spherical morphology and suitable texture properties was achieved using hydrothermal technique. Sodium silicate, derived from silica sand from Iraq, was used as a silica precursor, and Pluronic p123 triblock copolymer was used as a template with a strong acid media (pH < 1). The effect of adding (1–3) g of either polyvinyl alcohol (PVA), Polyvinyl pyrrolidone (PVP -k30), or Sodium dodecyl sulfate (SDS) dispersant agents on the texture properties of the synthesized SBA-15 was studied. The SBA-15 sample underwent various characterization techniques, including X-ray diffraction (XRD), Fourier transform infrared (FTIR), atomic force microscopy (AFM), nitrogen adsorption-desorption using Br
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