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,
A first step in this research was to synthesize Schiff's bases(1-3)using an Amoxcilline intensification reaction with different aromatic aldehydes in absolute ethanol. In benzene and refluxing conditions,Schiff's bases were cyclized with succinic and Phthalic anhydride to give a new sequence of 1,3-oxazepine derivatives(4-6) and (7-9),respectively.The last step,cyclization reactions with sodium azide in THF solvent resulted in the formation of [10 and 11], which are supposed to be biologically significant.FT.IR, 1H-NMR and 13C-NMR (for compound 4,7,9, and 11),as well as melting points reported, were used to characterize these prepared compounds ,Bacillus (G+), Staphylococcus (G+), and E.Coli (G-)were screened against these compounds. . To i
... Show MoreThe synthesis, characterization and liquid crystalline properties of N4,N40-bis((1 H-benzo[d]imidazol-2- yl)methyl)-3,30-dimethyl-[1,10-biphenyl]-4,40-diamine and of their corresponding Mn(II), Fe(II), Ni (II), Cu(II), and Zn(II) complexes are described. The ligand and complexes have been characterized by elemental analysis, magnetic susceptibility measurements (meff), conductometric measurements and Fourier Transform Infrared (FTIR), Nuclear Magnetic Resonance (1H NMR), (13C-NMR) and UV–Vis spectroscopy. Spectral investigations suggested octahedral coordination geometrical arrangement for M(II) complexes. The phase transition temperatures were detected by differential scanning calorimetry (DSC) analysis and the phases are confirmed by op
... Show MoreCoblatcomplex has been prepared by reaction between C16H19N3O3S (L) as ligand and metal salt (II). The prepared complex were characterized by infrared spectra, electromic spectra, magnetic susceptibility, molar conductivity measurement and metal analysis by atomic absorption and (C.H.N) analysis. From these studies tetrahedral geometry structure for the complex was suggested. The photodegredation of complex were study using photoreaction cell and preparednanoTiO2 catalyst in different conditions (concentration, temperatures, pH).The results show that the recation is of a first order with activation energy equal to (6.6512 kJ /mol).
Coblatcomplex has been prepared by reaction between C16H19N3O3S (L) as ligand and metal salt (II). The prepared complex were characterized by infrared spectra, electromic spectra, magnetic susceptibility, molar conductivity measurement and metal analysis by atomic absorption and (C.H.N) analysis. From these studies tetrahedral geometry structure for the complex was suggested. The photodegredation of complex were study using photoreaction cell and preparednanoTiO2 catalyst in different conditions (concentration, temperatures, pH).The results show that the recation is of a first order with activation energy equal to (6.6512 kJ /mol).
The synthesis, characterization and liquid crystalline properties of N4,N40-bis((1 H-benzo[d]imidazol-2- yl)methyl)-3,30-dimethyl-[1,10-biphenyl]-4,40-diamine and of their corresponding Mn(II), Fe(II), Ni (II), Cu(II), and Zn(II) complexes are described. The ligand and complexes have been characterized by elemental analysis, magnetic susceptibility measurements (meff), conductometric measurements and Fourier Transform Infrared (FTIR), Nuclear Magnetic Resonance (1H NMR), (13C-NMR) and UV–Vis spectroscopy. Spectral investigations suggested octahedral coordination geometrical arrangement for M(II) complexes. The phase transition temperatures were detected by differential scanning calorimetry (DSC) analysis and the phases are confirmed by op
... Show MoreInvestigation 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
... Show MoreA 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 MoreIn this research work, synthesis, antimicrobial and antioxidant bioactivity of a chain of compounds having unsaturated ketones bond and isoxazoline moiety have been described. New chalcone derivatives containing isoxazoline moiety have been synthesized. Generally, Chalcones are unsaturated ketones bearing (-CO-CH=CH-) as reactive ketoethylenic group that give the bright yellow colored compounds due to this chromophore group. Firstly, chalcones (IIa-d) have been prepared by cyclocondensation (Claisen-Schmidt condensation) of triphenyl aminobenzaldehyde with different substituted acetophenone in ethyl alcohol to produce a series of chalcones compounds with bright yellow colored as a
... Show MoreThis study includes synthesis, characterization three series of the new derivatives via schiff bases for ampicillin which known as a high medicinal effectiveness. Series A include preparation schiff bases (A1-A6) by condensation of ampicillin with many substituted aldehyedes, while series B include preparation of six amines (B1-B6) is hydrazine hydrate derivatives by reaction schiff bases compounds which prepared in series A with hydrazine hydrate, then series C included for preparation of new six polymers C1-C6 by reaction of poly methyl methacrylate with amine compounds which prepared in series B. The synthesized polymers were identified by spectroscopic methods (FT-IR and 1 H-NMR) and measurement some of its physical characteristics.