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Hydrothermal synthesis and comprehensive DFT evaluation of Ba2PrMnO6 double perovskite nanocrystals for next-generation spintronic and optoelectronic technologies
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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,

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Publication Date
Thu Jan 01 2015
Journal Name
Iraqi National Journal Of Chemistry
Synthesis of some benzofuran-based pyrazoline, isoxazoline, pyrmidine, cyclihexenone and indazole derivatives
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In the present study benzofuran based chalcones 1 (a, b) are synthesized by condensing aromatic aldehydes with 2-acetylbenzofuran in the presence suitable base. These chalcones are very useful precursors for the synthesis of pyrazoline, isoxazoline, pyrmidine, cyclohexenone and indazole derivatives. All these compounds are characterized by their melting points, FTIR and 1 HMNR (for some of them) spectral dat

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Publication Date
Sun Jan 01 2012
Journal Name
Al-nahrain Journal Of Science
Synthesis and Characterization of New Azo Dye Complexes with Selected Metal Ions
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Coupling reaction of 2-amino benzoic acid with phenol gave the new bidentate azo ligand. The prepared ligand was identified by Microelemental Analysis, FT-IR and UV-Vis spectroscopic technique. Treatment of the prepared ligand with the following metal ions (CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio and at optimum pH, yielded a series of neutral complexes of the general formula [M(L)2]. The prepared complexes were characterized using flame atomic absorption, (C.H.N) Analysis, FT-IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentr

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Publication Date
Fri Jan 12 2024
Journal Name
Jornal Brasileiro De Patologia E Medicina Laboratorial
Synthesis, Characterization, and Potential Biomedical Applications of Novel Symmetrical Liquid Crystal Mesogens
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Background: The synthesis and characterization of novel liquid crystalline compounds have garnered signi|cant attention due to their potential applications in biomedical sciences, including drug delivery systems, biosensing, and diagnostic tools. This study focuses on synthesizing and characterizing new thiazolothiadiazole-based liquid crystals and evaluating their mesophase properties. Methods: A series of novel compounds containing 5H-thiazolo[4,3−b][1,3,4] thiadiazole units were synthesized via multi-step chemical reactions. The synthesis involved the reaction of chloroethyl acetate with 4−hydroxybenzaldehyde to yield an aldehyde intermediate, followed by subsequent transformations using hydrazine hydrate, ethylacetoacetate, and 1,2

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Publication Date
Wed Jul 01 2020
Journal Name
Materials Science Forum
Synthesis, Characterization and Reactivity Ratios of Poly Phenyl Acrylamide-Co-Methyl Methacrylate
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The monomer phenyl acrylamide was synthesized by reacting acrylamide with chloro benzene in the presence of pyridine. Copolymer of phenyl acrylamide (PAM) with methyl methacrylate (MMA) was synthesized by free radical technique using dimethylsulfoxide (DMSO) as solvent and benzoyl peroxide (BPO) as initiator. The overall conversion was kept low (≤ 15% wt/wt) for all studies copolymers samples. The synthesized copolymers were characterized using fourier transform infrared spectroscopy (FT-IR), and their thermal properties were studied by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The copolymers compositions were determined by elemental analysis. The monomer reactivity ratios have been calculated b

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Publication Date
Sun Dec 06 2015
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Benzodiazepinium Salt Derivatives under microwave Irradiation
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An attempt to synthesize the benzoimidazol derivatives from the reaction of o-phenylenediamine and benzoic acid derivatives in the presence of ethanol and various ketones under microwave irradiation, 1 , 5 - benzodiazepinum salt derivatives were obtained instead of them. Unexpected reaction was happened for synthesis a new series of benzodiazepinium salt derivatives in a selective yield . The reaction mechanism was also discussed. The new compounds were purified and identified their structures were elucidated using various physical techniques like; FT- IR spectra, micro elemental analysis (C.H.N) and 1H NMR spectra.

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Publication Date
Wed Jan 01 2020
Journal Name
Biochem. Cell. Arch.
SYNTHESIS AND SPECTROSCOPIC STUDY OF N- (METHYLCARBAMOTHIOYL) ACETAMIDE WITH THEIR METAL COMPLEXES
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A new ligand N-(methylcarbamothioyl) acetamide (AMP) was synthesized by reaction of acetyl chloride with adenine. The ligand was characterized by FT-IR, NMR spectra and the elemental analysis. The transition metal complexes of this ligand where synthesize and characterized by UV-Visible spectra, FT-IR, magnetic suscepility, conductively measurement. The general formula [M(AMP)2Cl2], where M+2 = (Mn, Co, Ni, Cu, Zn, Cd, Hg).

Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Synthesis and Study Antibacterial Activity of Some New Polymers Containing Maleimide Group
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Abstract<p>By condensation of benzaldehyde with thiourea in absolute ethanol in the presence of glacial acetic acid as a catalyst, the Schiff base(1-benzylidenethiourea)[I] was synthesized by synthesis of 4-(3-benzylidenethioureido)-4-thioxobut-2-enoic acid compound[II] by reaction of maleic anhydride with schiff base [I] in DMF. When treating compound [II] with ammonium persulfate (NH4)2S2O8 (APS) as an ethanol initiator to obtain polymer [III], compound [III] reacted to polymer [IV] with SOCl2 in benzene. Sulfamethizole, celecoxib, salbutamol, 4-aminoantipyrine to yield polymers [V-VIII], compound [IV] reaction with different drugs. Spectral evidence established the structure of synthesized compounds: FTIR an</p> ... Show More
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Publication Date
Mon Dec 01 2025
Journal Name
Russian Journal Of Organic Chemistry
Synthesis and Biological Activity of New Heterocyclic Compounds Derived from Diamine Derivatives
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Publication Date
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Gold Nanoparticles by Aluminum as a Reducing Agent
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             The synthesis of nanoparticles (GNPs) from the reduction of HAuCl4 .3H2O by aluminum metal was obtained in aqueous solution with the use of Arabic gum as a stabilizing agent. The GNPs were characterized by TEM, AFM and Zeta potential spectroscopy. The reduction process was monitored over time by measuring ultraviolet spectra at a range of λ 520-525 nm. Also the color changes from yellow to ruby red, shape and size of GNP was studied by TEM. Shape was spherical and the size of particles was (12-17.5) nm. The best results were obtained at pH 6.

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Publication Date
Fri Oct 25 2024
Journal Name
International Mediterranean Scientific Research Congrss
SYNTHESIS, AND ANTIOXIDANT ACTIVITY STUDIES OF BINUCLEAR COMPLEXES CONTAINING SCHIFF BASE LIGAND
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SYNTHESIS, AND ANTIOXIDANT ACTIVITY STUDIES OF BINUCLEAR COMPLEXES CONTAINING SCHIFF BASE LIGAND