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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.

Scopus
Publication Date
Wed Nov 08 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment, And Sustainability: Tmrees23fr
Analysis of x-ray diffraction lines of cuprous oxide nanoparticles by using variance analysis method
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In this study, the results of x-ray diffraction methods were used to determine the Crystallite size and Lattice strain of Cu2O nanoparticles then to compare the results obtained by using variance analysis method, Scherrer method and Williamson-Hall method. The results of these methods of the same powder which is cuprous oxide, using equations during the determination the crystallite size and lattice strain, It was found that the results obtained the values of the crystallite size (28.302nm) and the lattice strain (0.03541) of the variance analysis method respectively and for the Williamson-Hall method were the results of the crystallite size (21.678nm) and lattice strain (0.00317) respectively, and Scherrer method which gives the value of c

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Publication Date
Sat Jan 01 2022
Journal Name
3rd International Scientific Conference Of Alkafeel University (iscku 2021)
Analysis of X-ray diffraction lines profile of Tio2 nanoparticles to determine the energy per unit volume and stress by using Halder-Wagner method
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In this study, the Halder-Wagner method was used for an analysisX-ray lines of Tio2 nanoparticles. Where the software was used to calculate the FWHM and integral breath (β) to calculate the area under the curve for each of the lines of diffraction. After that, the general equation of the halder- Wagner method is applied to calculate the volume (D), strain (ε), stress (σ), and energy per unit(u). Volume (β). Where the value of the crystal volume was equal to (0.16149870 nm) and the strain was equal to (1.044126), stress (181.678 N / m2), and energy per unit volume (94.8474 J m-3).The results obtained from these methods were then compared with those obtained from each of the new paradigm of the HalderWagner method, the Shearer developm

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Scopus Crossref
Publication Date
Mon Dec 20 2021
Journal Name
Baghdad Science Journal
Generative Adversarial Network for Imitation Learning from Single Demonstration
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Imitation learning is an effective method for training an autonomous agent to accomplish a task by imitating expert behaviors in their demonstrations. However, traditional imitation learning methods require a large number of expert demonstrations in order to learn a complex behavior. Such a disadvantage has limited the potential of imitation learning in complex tasks where the expert demonstrations are not sufficient. In order to address the problem, we propose a Generative Adversarial Network-based model which is designed to learn optimal policies using only a single demonstration. The proposed model is evaluated on two simulated tasks in comparison with other methods. The results show that our proposed model is capable of completing co

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Scopus Clarivate Crossref
Publication Date
Sat Apr 05 2025
Journal Name
2025 Ieee 4th International Conference On Computing And Machine Intelligence (icmi)
High-Resolution Location Estimation Utilizing Single-Cell Massive MIMO
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Scopus Crossref
Publication Date
Thu Jan 31 2019
Journal Name
Journal Of Engineering
Thermal Simulation for Unconditioned Single Zone with Modified Roof
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Roof in the Iraqi houses normally flattening by a concrete panel. This concrete panel has poor thermal properties. The usage of materials with low thermal conductivity and high specific heat gives a good improvements to the thermal properties of the concrete panel, thus, the indoor room temperature improves. A Mathcad program based on a mathematical model employing complex Fourier series built for a single room building. The model input data are the ambient temperature, solar radiation, and sol-air temperature, which have been treated as a periodic function of time. While, the room construction is constant due to their materials made of it, except the roof properties are taken as a variable generated practically from the

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Crossref
Publication Date
Sat Dec 01 2018
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Nanostructured silicon trapping for single Escherichia coli bacteria detection
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The detection for Single Escherichia Coli Bacteria has attracted great interest and in biology and physics applications. A nanostructured porous silicon (PS) is designed for rapid capture and detection of Escherichia coli bacteria inside the micropore. PS has attracted more attention due to its unique properties. Several works are concerning the properties of nanostructured porous silicon. In this study PS is fabricated by an electrochemical anodization process. The surface morphology of PS films has been studied by scanning electron microscope (SEM) and atomic force microscope (AFM). The structure of porous silicon was studied by energy-dispersive X-ray spectroscopy (EDX). Details of experimental methods and results are given and discussed

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Scopus
Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Antifungal Activity of Some New Binuclear Complexes
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Three complexes of copper(II) and iron(II) with mixed ligands acetylacetonebis(thio-semicarbazone)- ABTSH2 and benzaldazine- BA have been prepared and characterized using different physico-chemical techniques including the determination of metal contents, mole-cular weight, measurement of molar conductivity, magnetic moment, molar refraction, infrared and electronic spectra. Accordingly, octahedral complexes having general formulaes [Cu2(ABTSH2)2(BA)2Cl2]Cl2 and [M2(ABTSH2)2(BA)2(SO4)2] {M= Cu(II) or (Fe(II)} have been proposed. The resulted complexes screened for antifungal activity in vitro against the citrus pathogen Aspergillus niger and Fusarium sp. which caused root rot of sugar and the beans pathogen Alternaria sp. All the complex

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Crossref
Publication Date
Sun May 18 2025
Journal Name
Discover Food
Analysis of the effectiveness of natural treatments for preserving apricots and the YOLOv7 application for early damage detection
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Maintaining the quality of apricot fruits during storage is not an easy task due to the changes in their physical and chemical properties, so it is necessary to use less expensive, easy to apply, environmentally friendly, and safer preservatives to maintain the nutritional value of apricot. The damage to some fruits during storage can be a source of infection, which leads to the damage of healthy fruits more quickly, which requires building an intelligent model to detect damaged fruits. The aim of the research is to study the effect of immersing apricots in lemon juice once and sugar-water solution again on the quality properties of apricots, including sweetness, color, hardness, and water content. On the other hand, the YOLOv7 algorithm wa

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Scopus Clarivate Crossref
Publication Date
Fri Apr 27 2012
Journal Name
Al-qadisiyah Journal For Science
Synthesis and Characterization of azo Compound 5-(2-Benzoic acid azo)-8-hydroxy quinoline as Bidentate Ligand and It’s Complexeswith Co (II), Ni (II) and Cu (II) .
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Coupling reaction of 2-amino benzoic acid with the 8-hydroxy quinoline gave the azo ligand (H2L): 5-(2-benzoic acid azo )-8-hydroxy quinoline.Treatment of this ligand with some metal ions (CoII, NiII and CuII ) in ethanolic medium with a (1:2) (M:L) ratio yielded a series of neutral complexes with general Formula[M(HL)2],where: M=Co(II), Ni(II) and Cu(II), HL=anion azo ligand (-1).The prepared complexes were characterized using flame atomic absorption,FT-IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements.

Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Microbiological studies of a new naphthoquinone semicarbazone derivatives
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The antimicrobial activity of two naphthoquinone semicarbazone derivatives (Two newly synthesized compounds) have been studied by using tube — diluation and disc plate technique. The effect of those derivatives upon pathogenic microorganism iso-lated from specimen(urine iwounds,stool, swabs, throat ....etc) have been studied also in comparison with the antibiotics (amikacin,ampicillin, carbencillin, cephalothin, cefoxitin,clindamycin ,erythromycin,gentamycin,penicillin,tetracylin and tri-methoprim. It was shown that derivative(1) had more effective against micro organ-ism than derivative(11).

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