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Synthesis, spectroscopic and single-crystal analysis, and DFT studies of N₂O₂ diamine coordination complexes: solvent-driven geometry switching and NLO properties
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The design of coordination compounds with solvent-responsive optical properties remains a central challenge in molecular photonics. Here, we describe the synthesis and full characterisation of a symmetrical tetradentate diamine ligand, 3,3′-((1,2-phenylenebis(azanediyl))- bis(methanylylidene))bis(pentane-2,4-dione) (H₂L), and its neutral square-planar complexes [M(L)] (M(II) = Co, Ni, Cu). The Cu(II) complex crystallised as [Cu(L)]⋅0.5 (pyrazine), adopting a nearly square-planar geometry (τ₄ = 0.06) in the solid state, as confirmed by single-crystal X-ray diffraction. In DMSO solution, UV–Vis spectra revealed reversible axial coordination of two solvent molecules, driving a transformation to a distorted octahedral geometry. Structural assignments were supported by FT-IR, UV–Vis, NMR, ESI-MS, conductivity, and magnetic susceptibility measurements. Density functional theory (DFT) calculations (B3LYP/6-311 + G(d,p) for H₂L; LANL2DZ for the complexes) reproduced the experimental geometries, mapped frontier orbital distributions, and yielded global reactivity descriptors. Among the complexes, [Cu(L)] displayed the narrowest HOMO–LUMO gap (ΔE = 3.911 eV), the highest polarisability (α = 305.3 a.u.), and an exceptionally large second-order hyperpolarisability (β = 2.20 × 104 a.u.), surpassing benchmark compounds such as urea, p-nitroaniline (pNA), and 2-methyl-4-nitroaniline (MNA) by more than 50 %. These results highlight diamine-derived N₂O₂ frameworks as promising candidates for solvent-responsive nonlinear optical (NLO) materials, combining hydrolytic stability with geometry switching and enhanced second-order optical performance. Importantly, X-ray data reveal that coordination to Cu(II) induces electron redistribution, imparting imine-like character to the nitrogen donors despite the diamine nature of the free ligand. This interplay highlights both the novelty and the performance advantage of the present system within the second-order NLO domain of Cu(II) complexes.

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and Antimicrobial Study of Possible Mutual Prodrugs of Amoxicillin and Metronidazole by Direct and Indirect Coupling through Spacer
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Amoxicillin have been conjugated with metronidazole as possible mutual prodrug to get a wider spectrum of activity by acting on aerobic and anaerobic bacteria, have antifungal activity, to provide protection for beta lactam ring of amoxicillin and also to improve patient compliance as it given as a single dose therapy. The structures of the synthesized compound were confirmed and characterized using elemental microanalysis (CHN), IR and some physiochemical properties. Biological study was done by using  disc diffusion method against different bacterial strains which are , Staphylococcus aureus , Salmonella typhie , Pseudomonas aeruginosa , E. coli , Klebsiella pneumonia and fungi ( Candida albicans) . using nutrien

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Publication Date
Sat Jun 26 2021
Journal Name
Egyptian Journal Of Chemistry
Preparation and Diagnostics of Schiff Base Complexes and Thermodynamic Study for Adsorption of Cobalt Complex on Iraqi Attapulgite Clay Surface
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Publication Date
Wed Jan 30 2019
Journal Name
Research Journal Of Pharmaceutical, Biological And Chemical Sciences
Complexation Trends And Biological Activity Of Some Mixed Ligand Complexes Of Curcumin And 1:10-Phenanthroline With Selective Metal Ions
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Mixed metal ligand complexes is reported with Curcumin (CUM) as a primary ligand and 1:10-phenanthroline (phen ) as secondary ligand. The structures of these complexes are confirmed by using FT-IR and UV- electronic spectroscopies, magnetic moments, melting points , molar conductivity measurements .and the metal % analysis revealed that the complexes analyze indicates a six coordinated as[M(CUM)( Phen)2]Cl, M=Mn (II), Co(II), Ni(II),Cu(II) ,Zn(II) , Cd(II) , Hg(II) and [M’ (CUM)( Phen)2]Cl2 M’= Cr(III) &. Fe(III). In-vitro antimicrobial studies on ( Curcumin and 1:10-phenanthroline ligands and mixed metal ligand complexes against {(Bacillus subtilis (G+) , Esherichia Coli (G-) and as well as antifungal activities against Candida albican

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Publication Date
Sun Mar 01 2020
Journal Name
Baghdad Science Journal
Synthesis, Characteristics and Study the Photoluminscience of the CdSxSe1-x Nanocrystaline Thin Film
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 The present work focuses on the changing of the structural characteristics of the grown materials through different material characterization methods. Semiconductor CdSxSe 1-x nano crystallines have been synthesized by chemical vapor depostion. (X- ray Diffraction; XRD), (Field Emission Scanning Electron Microscopy; FESEM), measured the characterization of Semiconductor CdSxSe1-x nano crystallines. The optical properties of semiconductor CdSxSe1-x nanocrystallines have been studied by the photoluminescence (PL) (He-Cd pulsed ultraviolet laser at 325nm excitation wavelength) at room temperature. The results showed the change rule of photoluminsence peak at different S

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Publication Date
Tue Jul 14 2015
Journal Name
Ibn Al-haitham J. For Pure & Appl. Sci.
Effect of Annealing Temperature and Thickness on the Structural and Optical Properties of CdSeThin Films
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CdSe alloy has been prepared successfully from its high purity elements. Thin films of this alloy with different thicknesses (300,700)nm have been grown on glass substrates at room temperature under very low pressure (10-5)Torr with rate of deposition (1.7)nm/sec by thermal evaporation technique, after that these thin films have been heat treated under low pressure (10-2)Torr at (473,673)K for one hour. X-ray patterns showed that both CdSe alloy and thin films are polycrystalline and have the hexagonal structure with preferential orientation in the [100] and [002] direction respectively. The optical measurements indicated that CdSe thin films have allowed direct optical energy band gap, and it increases from (1.77- 1.84) eV and from

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Publication Date
Wed Sep 01 2021
Journal Name
Baghdad Science Journal
Preparing and Studying Structural and Optical Properties of Pb1-xCdxS Nanoparticles of Solar Cells Applications
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Nanoparticles of Pb1-xCdxS within the composition of 0≤x≤1 were prepared from the reaction of aqueous solution of cadmium acetate, lead acetate, thiourea, and NaOH by chemical co-precipitation. The prepared samples were characterized by UV-Vis spectroscopy(in the range 300-1100nm) to study the optical properties, AFM and SEM to check the surface morphology(Roughness average and shape) and the particle size. XRD technique was used to determine the crystalline structure, XRD technique was used to determine the purity of the phase and the crystalline structure, The crystalline size average of the nanoparticles have been found to be 20.7, 15.48, 11.9, 11.8, and 13.65 nm for PbS, Pb0.75Cd0.25S,

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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Preparation and studying of some properties of polymer composites reinforced with natural and artificial fibers
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This work concerns the thermal and sound insulation as well as the mechanical properties of polymer matrix composite reinforced with glass fibers. These fibers may have dangerous effect during handling, for example the glass fibers might cause some damage to the eyes, lungs and even skin. For this reason the present work, investigates the behavior of polymer composite reinforced with natural fibers (Plant fibers) as replacement to glass fibers. Unsaturated Polyester resin was used as matrix material reinforced with two types of fibers, one of them is artificial (Glass fibers) and the other type is natural (Jute, Fronds Palm and Reed Fibers) by hand lay-up technique. All fibers are untreated with any chemical solvent. The Percentage of mi

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Publication Date
Wed Jan 01 2020
Journal Name
Plant Archives J.
Evaluation of the performance of triple, single crosses and their inbred in bred lines of maize under two plant population
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Scopus
Publication Date
Thu Mar 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
New Schiff Base Derived From Folic Acid and 3Aminoacetophenone and its Metal Complexes with Some Transition Metals and Evaluation of Their Biological Activity
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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

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Publication Date
Sun Dec 01 2024
Journal Name
Partial Differential Equations In Applied Mathematics
The modeling and mathematical analysis of the fractional-order of Cholera disease: Dynamical and Simulation
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In this study, a cholera model with asymptomatic carriers was examined. A Holling type-II functional response function was used to describe disease transmission. For analyzing the dynamical behavior of cholera disease, a fractional-order model was developed. First, the positivity and boundedness of the system's solutions were established. The local stability of the equilibrium points was also analyzed. Second, a Lyapunov function was used to construct the global asymptotic stability of the system for both endemic and disease-free equilibrium points. Finally, numerical simulations and sensitivity analysis were carried out using matlab software to demonstrate the accuracy and validate the obtained results.

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