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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
Sat Jan 01 2022
Journal Name
The 2nd Universitas Lampung International Conference On Science, Technology, And Environment (ulicoste) 2021
Study the effect of size variation and stability on the electronic and spectroscopic properties of BN wurtzoids- diamantane nanostructure via density functional theory
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Publication Date
Fri Jan 01 2016
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci.
Synthesis and Characterization of Some New Mixed- Ligand Complexes Containing Schiff Base and 3-Picoline with Some Metal Salts
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Some metal ions (Mn+2, Co+2, Ni+2, Cu+2,Zn+2 and Cd+2) complexes of quodridentats Schiff base derived from (2-hydroxy benzaldehyde and 4,4'-methylenedianiline as primary ligand and 3-picoline (3-pic) secondary ligand have been synthesized and characterized on the basis of their 1H ,13C-NMR, FT-IR, UV-Vis spectroscopy, conductivity measurements, elemental analysis, and magnetic moments, metal to ligands ratio in all complexes has been found to be (1:1:2) (M:Schiff base:3-pic), Schiff base behaves as neutral tetra dentate ligand with (N2,O2) system from the results obtained, the following general formula has suggested for the prepared complexes [M+2(2-mbd)(3-pic)2] and octahedral stereochemistry, Where M+2 = (Mn , Co , Ni , Cu , Zn and Cd), 2

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Publication Date
Wed Jan 01 2020
Journal Name
Indian Journal Of Dental Research
Biomechanical finite element analysis of a single implant threaded in anterior and posterior regions of maxilla bone
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Context: The ability of implant dentistry to be a successful alternative for edentulous patients has increased in the last decade. Clinical features such as osseointegration and stability, in addition to the endurance of the integration urged the researchers towards a better understanding of the design parameters that control long term success of the implants. It is therefore necessary to quantify the effect of changing implant design parameters on interface stress distribution within the maxilla bone. Methods and Materials: A 3D-finite element study was conducted to investigate the effect of changing implant shape parameters (implant body design and implant thread depth) on stress distribution while insertion of the implant in two diff

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Publication Date
Thu Jul 31 2025
Journal Name
Indonesian Journal Of Chemistry
Evaluation of the Antioxidant and Anticancer Effectiveness of Some New Metal Ions Complexes with Azo Dye: Synthesis and Characterization
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This paper presents a new azo dye 3-[2-(1H-indol-2-yl)ethyldiazenyl]quinolin-2-ol] from the reaction of the diazonium salt derived from tryptamine and 2-hydroxyquinoline. Azo dye was used to prepare a series of complexes with the chlorides of Ni(II), Pt(IV), Pd(II), Cd(II), and Zn(II). Compounds were analyzed and characterized using elemental analysis, magnetic measurement, UV-vis, IR, MS, NMR, and conductivity. The findings demonstrated that the ligand acts as ionic in complex form, O-bidentate, supporting the proposed formula. The complexes generally exhibited tetrahedral and octahedral geometries, except the palladium complex, which adopted a square planar geometry. TGA was used to investigate the thermal characteristics of compo

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Publication Date
Sun Mar 04 2018
Journal Name
Baghdad Science Journal
Optical, Structural and Electrical Properties of Electrochemical Synthesis of Thin Film of Polyaniline
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Polyaniline membranes of aniline were produced using an electrochemical method in a cell consisting of two poles. The effect of the vaccination was observed on the color of membranes of polyaniline, where analysis as of blue to olive green paints. The sanction of PANI was done by FT-IR and Raman techniques. The crystallinity of the models was studied by X-ray diffraction technique. The different electronic transitions of the PANI were determined by UV-VIS spectroscopy. The electrical conductivity of the manufactured samples was measured by using the four-probe technique at room temperature. Morphological studies have been determined by Atomic force microscopy (AFM). The structural studies have been measured by (SEM).

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Publication Date
Mon Oct 01 2018
Journal Name
Data In Brief
Chemical and structural data of (1, 2, 3-triazol-4-yl) pyridine-containing coordination compounds
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The data presented in this paper are related to the research article entitled “Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)” (Conradie et al., 2018) [1]. This paper presents characterization and structural data of the 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligand (L2 ) (Tawfiq et al., 2014) [2] as well as seven dichloro(bis{2- [1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal (II) coordination compounds, [M(L2 )2Cl2], all containing the same ligand but coordinated to different metal ions. The data illustrate the shift in IR, UV/VIS, and NMR (for diamagnetic complexes) peaks wh

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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
Experimental and Numerical Investigation for Simulation of Thermophysical Properties for Polypropylene 575 Polymer Melts in Single Screw Extruder
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A numerical model for Polypropylene 575 polymer melts flow along the solid conveying screw of a single screw extruder under constant heat flux using ANSYS-FLUENT 17.2 software has been conducted. The model uses the thermophysical properties such as Viscosity, thermal conductivity, Specific heat and density of polypropylene 575 that measured as a function of temperature, and residence time data for process simulation. The numerical simulation using CFD models for single screw extruder and the polymer extrusion was analysed for parameters such as (thermal conductivity, specific heat, density and viscosity) reveals a high degree of similarity to experimental data measured. The most important outcome of this study is that geometrical, parame

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Synthesis and optical properties of CdS quantum dots via paraffin liquid and oleic acid
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In this study, an easy, low-cost, green, and environmentally
friendlier reagents have been used to prepare CdS QDs, in chemical
reaction method by mixed different ratio of CdO and sulfur in
paraffin liquid as solvent and oleic acid as the reacting media in
different concentration to get the optimum condition of the reaction
to formation CdS QDs. The results give an indication that the
behavior is at small concentration of 4ml of the oleic acid is best
concentration which give CdS QDs of small about to 9.23 nm with
nano fiber configuration.

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Publication Date
Sun Jun 13 2021
Journal Name
Molecular Crystals And Liquid Crystals
Liquid crystal behavior of Ag(I) complexes based on a series of mesogenic 1,3,4-thiadiazole ligands
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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Pump-Probe Technique to Study of the All-Optical Switching Properties of Copper Phthalocyanine Thin Film prepared via Pulsed laser deposition
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Abstract<p>Z-scan has been utilized for studying the non-linear properties and optical limiting behaviors of the dye Copper Phthalocyanine thin films. The refractive index is negative, which indicates a self-defocusing behavior and non-linear absorption coefficient (<italic>β</italic>) of CuPc is a positive sign is a result of RSA. The optical switching behaviors of dye have been researched with the use of the method of the pump-probe with 9ns Q-Switched Nd: YAG laser at pump beam equal to 532 nm and a probe beam equal to 630nm Diode laser. The thin films of copper Phthalocyanine also reflect a significant limiting of the optical power of CW laser with an adequate threshold of the opt</p> ... Show More
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