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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
Mon Mar 30 2026
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Characterization of fluid properties and pseudo-fraction analysis for oils with low gas oil ratios
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   The Sadi reservoir is one of the largest and most important unconventional tight oil reservoirs in southern Iraq. However, it suffers from low production rates, necessitating many development strategies that require a correct and reliable characterization of reservoir fluid properties. Whilst these properties are originally obtained from laboratory experiments, measurement errors often occur despite rigorous workflows, which negatively affect the calculation of reservoir fluid properties. This study utilizes the fluid thermodynamics characterization program (PVTp) to generate a reliable model for determining the oil properties of Sadi reservoir. A methodology was developed to simulate fluid thermodynamic tests, including Differ

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Crossref
Publication Date
Thu Oct 30 2025
Journal Name
Journal Of University Of Babylon For Engineering Sciences
Adaptive Beamforming and Ai-Driven Low-Power Signal Processing on ‎Fpga For 6G Networks
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As the demands of sixth-generation (6G) networks escalate towards achieving high speeds and improved energy efficiency, there is an increasing need for intelligent and real-time adaptive solutions within the physical processing layer. This study proposes an innovative engineering framework based on an encapsulated architecture utilising FBGA (micro-distributed spherical array) technology, integrated with an internal artificial intelligence module, to achieve adaptive beamforming with high efficiency in dense wireless environments. The primary objective of this research is to develop an intelligent communication architecture that determines the optimal transmission angles and regulates power consumption in real-time by integrating ar

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Publication Date
Fri Oct 16 2026
Journal Name
Advances In Computational Intelligence And Robotics
AI-Driven Auditing and Customer Experience in Global Audit Firms Towards Enhancing Digital Trust
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This chapter explores artificial intelligence (AI) auditing and its role in enhancing customer experience and building trust, reliability, and credibility in the digital marketing environment. It emphasizes the adoption and implementation of practices by global and international auditing firms such as Deloitte, PwC, Ernst & Young, and KPMG. The chapter employs a systematic review of academic literature and professional reports, analyzing studies related to AI applications in customer experience, algorithmic auditing practices, and AI governance frameworks. However, the chapter's findings reveal a research gap: the limited integration of AI auditing and customer experience in current literature. The chapter concludes by proposing

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Crossref
Publication Date
Sun Oct 02 2022
Journal Name
Engineering, Technology & Applied Science Research
Reliability Analysis of an Uncertain Single Degree of Freedom System Under Random Excitation
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In practical engineering problems, uncertainty exists not only in external excitations but also in structural parameters. This study investigates the influence of structural geometry, elastic modulus, mass density, and section dimension uncertainty on the stochastic earthquake response of portal frames subjected to random ground motions. The North-South component of the El Centro earthquake in 1940 in California is selected as the ground excitation. Using the power spectral density function, the two-dimensional finite element model of the portal frame’s base motion is modified to account for random ground motions. A probabilistic study of the portal frame structure using stochastic finite elements utilizing Monte Carlo simulation

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Publication Date
Mon Aug 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
"Compared some of the semi-parametric methods in analysis of single index model "
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As the process of  estimate for model and variable selection significant is a crucial process in the semi-parametric modeling At the beginning of the modeling process often At there are many explanatory variables to Avoid the loss of any explanatory elements may be important as a result , the selection of significant variables become necessary , so the process of variable selection is not intended to simplifying  model complexity explanation , and also predicting. In this research was to use some of the semi-parametric methods (LASSO-MAVE , MAVE and The proposal method (Adaptive LASSO-MAVE) for variable selection and estimate semi-parametric single index model (SSIM) at the same time .

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Crossref
Publication Date
Wed Apr 30 2025
Journal Name
Samarra Journal Of Pure And Applied Science
Synthesis, Spectral Characterization and Biological Activity of Schiff Base ligand Derived from 5-amino-2-phenyl-2,4-dihydro3H-Pyrazol-3-one and its Metal Complexes
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Eight new complexes with the general formula [M(L)2(H2O)2] were prepared resulting from the reaction of the new Schiff base ligand [(E)-5- ((2-hydroxybenzylidene)amino)-2-phenyl-2,4-dihydro-3H-pyrazol-3- one(L)] with metal ions [manganese, cadmium, zinc, copper, nickel, cobalt, Mercury Bivalent and tetravalent platinum. This ligand was derived from the reaction of the amine (5-amino-2-phenyl-2,4-dihydro3H-pyrazol-3-one) with Salicylaldehyde, which is linked to the metal ions via two atoms. The nitrogen is the isomethene group, and the oxygen is the hydroxide group of the pyrazoline ring. The prepared compounds were characterized using infrared spectroscopy, nuclear magnetic resonance spectroscopy, and ultraviolet spectroscopy, and from the

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Publication Date
Fri Jan 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Preparation, Characterization, Theoretical and Biological Study of new Complexes with mannich base , 2chloro –N-5-(Piperidin -1-ylmethylthio)-1, 3, 4- Thiadiazol-2-yl)acetamide
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A new Mannich base ligand was prepared by reacting the 2-chloro.-N-(5-mercapto-1, 3, 4-thiadazol -2-yl) acetamide and Piperidine in the presence (formaldehyde) (L) ligand. A series of ligand complexes were prepared from (L) with the metal ion Co (II), Ni (II), Cu (II), Pd (II), Pt (IV), and Au (III). Various spectroscopic techniques such as C.H.N.S, FTIR, UV-VIS, , 1HNMR, 13CNMR, Magnetic moment, and molar conductivity successfully characterize the obtained compounds. The M: L ratio was determined using the molar ratio method in solution. All prepared compounds' antibacterial and antifungal activity was studied against two types of bacteria and one type of fungi at a rate of 0.02M. The standard ΔH° f and ΔEb of the ligands an

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Publication Date
Sun Dec 01 2024
Journal Name
Russian Journal Of General Chemistry
Synthesis, Characterization, and Biological Evaluation for New Derivatives Based on 2Сhloro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
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Publication Date
Sun Dec 01 2024
Journal Name
Russian Journal Of General Chemistry
Synthesis, Characterization, and Biological Evaluation for New Derivatives Based on 2Сhloro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
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Publication Date
Sun Dec 01 2024
Journal Name
Russian Journal Of General Chemistry
Synthesis, Characterization, and Biological Evaluation for New Derivatives Based on 2Сhloro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
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