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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
Thu Oct 01 2009
Journal Name
Iraqi Journal Of Physics
The Structural and Optical Properties of Hydrogenated and Nitrogenated a-Si0.1Ge0.9 and a-Si0.1Ge0.9:3% B Thin Films
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It is shown that pure and 3% boron doped a-Si0.1Ge0.9:H and a-Si0.1Ge0.9:N thin films
could be prepared by flash evaporation processes. The hydrogenation and nitrogenation
are very successful in situ after depositing the films. The FT-IR analysis gave all the
known absorbing bonds of hydrogen and nitrogen with Si and Ge.
Our data showed a considerable effect of annealing temperature on the structural and
optical properties of the prepared films. The optical energy gap (Eopt.) of a-Si0.1Ge0.9
samples showed to have significant increase with annealing temperature (Ta) also the
refractive index and the real part of dielectric constant increases with Ta, however the
extinction coefficient and imaginary part of dielect

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Publication Date
Wed Jun 01 2022
Journal Name
Baghdad Science Journal
Kinetic, Isotherm and Thermodynamic Studies on the Ciprofloxacin Adsorption from Aqueous Solution Using Aleppo bentonite
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          Aleppo bentonite was investigated to remove ciprofloxacin hydrochloride from aqueous solution. Batch adsorption experiments were conducted to study the several factors affecting the removal process, including contact time, pH of solution, bentonite dosage, ion strength, and temperature. The optimum contact time, pH of solution and bentonite dosage were determined to be 60 minutes, 6 and 0.15 g/50 ml, respectively. The bentonite efficiency in removing CIP decreased from 89.9% to 53.21% with increasing Ionic strength from 0 to 500mM, and it increased from 89% to 96.9% when the temperature increased from 298 to 318 K. Kinetic studies showed that the pseudo second-order model was the best in describing  the adsorption sys

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Publication Date
Sat Feb 01 2025
Journal Name
Journal Of Structural Design And Construction Practice
A Standpoint on Implementing Six Sigma to Improve Construction Safety: Case Studies and Best Practices
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Publication Date
Mon Feb 28 2022
Journal Name
Structural Chemistry
Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: A DFT study
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Abstract<p>The sensitivity of SnO<sub>2</sub> nanoparticles/reduced graphene oxide hybrid to NO<sub>2</sub> gas is discussed in the present work using density functional theory (DFT). The SnO<sub>2</sub> nanoparticles shapes are taken as pyramids, as proved by experiments. The reduced graphene oxide (rGO) edges have oxygen or oxygen-containing functional groups. However, the upper and lower surfaces of rGO are clean, as expected from the oxide reduction procedure. Results show that SnO<sub>2</sub> particles are connected at the edges of rGO, making a p-n heterojunction with a reduced agglomeration of SnO2 particles and high gas sensitivity. The DFT results are in</p> ... Show More
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Crossref
Publication Date
Fri Dec 01 2017
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci.
Synthesis, Characterization and Study of Mesomorphic Behavior of New Bent and Liner Core Compounds Containing Heterocyclic
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We described herein the synthesized and characterized of new bent and liner core compounds containing thiazolidin-4-one ring[XI-XIII] and [XIV-XVI] respectively. These compounds synthesized by sequence reactions starting from reaction resorcinol or hydroquinone with chloracetyl chloride to yield compounds [I] and [II] ,then the later compounds reactant with 4-hydroxybenzylaldehyde to product dialdehyde compounds [III] and [IV] .The Schiff bases compounds[V-VII] and [VIII-X] synthesized from reaction the compound [III] or [IV] with different aromatic amines, while the bent and liner core mesogens containing thiazolidin-4-one ring [XI-XIII] and [XIV-XVI] synthesized from reaction Schiff bases compounds[V-VII] or [VIII-X] with thioglycolic aci

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Publication Date
Thu Feb 01 2024
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis, Characterization, and Study of Anticancer Activities of New Schiff Bases and 1,3-Oxazepine Containing Drug
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Objective: This study involved the synthesis of new Schiff bases and 1,3-oxazepine derivatives from the baclofen drug and study the anticancer activities. Methods: Baclofen was initially reacted with aromatic aldehydes to create Schiff base derivatives (Ia–Ib), which were then closed in the next step using anhydrous acids to form oxazepine derivatives (IIa–IId). Results: The title compounds were synthesized successfully and identified using FT-IR, 1H NMR, and 13C NMR spectroscopy. Additionally, compound (IIc)’s (3-(4-chloro-phenyl)-4-[2-(4nitro-phenyl)-4,7-dioxo-4,7-dihydro-[1,3] oxazepin-3-yl]butyric acid) anticancer activity was assessed using MTT assay against FTC-133 (thyroid cancer) compared with WRL-68 (normal cell line). Discus

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Publication Date
Tue Jul 01 2008
Journal Name
D
Synthesis and Identification of Some New Derivatives of Schiff bases Compounds and study their Biological activity
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A new series of Schiff bases compounds , containing an azomethine linkage was synthesized and expected to be biologically active .The structures of these compounds were identified by IR , Uv/vis spectra , melting points and followed by T.L.C.The biological activity of these compounds was studied

Publication Date
Sat Mar 24 2018
Journal Name
Molecular Crystals And Liquid Crystals
Synthesis and characterization of some novel liquid crystalline compounds of 1,3,4-oxadiazoline and their hydrazone derivatives
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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New Fused Heterocyclic Compounds Consisting of Benzodiazepine, Quinoxaline, Benzimidazole and Thiazole Rings
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In this study, new heterocyclic compounds were synthesized through the cyclization reactions of o-phenylenediamine (1) with various organic reagents. Benzodiazepine derivatives (2-4) were obtained by reaction of (1) with ethylacetoacetate, malonic acid and acetyl acetone.Treatment of compound (1) with chloroacetamide, chloroacetic acid, p-bromophenacyl bromide and oxalic acid dihydrate afforded quinoxaline derivatives (5-8), respectively. Reaction of compound (1) with benzoic acid, piperonal, cyclohexanone and carbon disulfide resulted in the formation of compounds (9-12), respectively. Finally, reaction of compound (12) with chloroacetic acid in the presence of potassium hydroxide produced compound (13).

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Crossref
Publication Date
Thu Jul 01 2021
Journal Name
Journal Of Physics: Conference Series
Synthesis and characterization of metastable phases of SnO and Sn3O4 thin films for solar cells applications
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Abstract<p>Meta stable phase of SnO as stoichiometric compound is deposited utilizing thermal evaporation technique under high vacuum onto glass and p-type silicon. These films are subjected to thermal treatment under oxygen for different temperatures (150,350 and 550 °C ). The Sn metal transformed to SnO at 350 oC, which was clearly seen via XRD measurements, SnO was transformed to a nonstoichiometric phase at 550 oC. AFM was used to obtain topography of the deposited films. The grains are combined compactly to form ridges and clusters along the surface of the SnO and Sn3O3 films. Films were transparent in the visible area and the values of the optical band gap for (150,350 and 550 °C ) 3.1, </p> ... Show More
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