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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.</p>
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Publication Date
Tue Mar 19 2024
Journal Name
Baghdad Science Journal
Synthesis, Spectroscopic, and Characterization of Novel Nano Sized Mannich Base Complexes with Pt (IV) and Au (III) Ions and Assessing Their Antioxidants Activity
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في هذا البحث تم تحضير المركبات المعدنية النانوية الجديدة لأيونات البلاتين 4+و الذهب 3+ مع ليكاند قاعدة مانخ جديد مشتق من السيبروفلوكساسين بطريقة الموجات فوق الصوتية. تم تشخيص المعقدات النانوية والليكاند الجديد بأستخدام  تقنيات فيزيائية و كيميائية مختلفة مثل أطياف الاشعة تحت الحمراء، حيود الاشعة السينية ، المجهر الالكتروني الماسح ، المجهر الالكتروني النافذ و مجهر القوة الذرية.  تم تحديد نشاط مضادات الأك

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Publication Date
Wed Jul 30 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of incorporating carbon nanotubes on impact, transverse strength, hardness, and roughness to high impact denture base material
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Background: One of the most common complications of dentures is its ability to fracture, so the aim of this study was to reinforce the high impact denture base with carbon nanotubes in different concentrations to improve the mechanical and physical properties of the denture base. Materials and methods: Three concentrations of carbon nanotubes was used 0.5%, 1%, 1.5% in a pilot study to see the best values regarding transverse strength, impact, hardness and roughness test, 1 wt% was the best concentration, so new samples for control group and 1wt% carbon nanotubes and the previous tests were of course repeated. Results: There was a significant increase in impact strength and transverse strength when we add carbon nanotubes in 1wt%, compared

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Anticancer Activity of Chitosan Schiff Base / PVP Gold Nano Composite in Treating Esophageal Cancer Cell Line
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In the present paper, chitosan Schiff base has been synthesized from chitosan’s reaction with the salicyldehyde. The AuNPs was manufacture by extract of onion peels as a reducing agent. The Au NPs that have been prepared were characterized through the UV-vis spectroscopy, XRD analyses and SEM microscopy. The polymer blends of the chitosan Schiff base / PVP has been prepared through using the approach of solution casting. Chitosan Schiff base / PVP Au nano-composites was prepared. Nano composites and polymer blends have been characterized by FTIR which confirm the formation of Schiff base by revealing a new band of absorption at 1651cm-1 as a result of the (C=N) imine group. SEM, DSC and TGA confirms the thermal stability of

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Publication Date
Sat May 20 2023
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Anticancer Activity of Chitosan Schiff Base / PVP Gold Nano Composite in Treating Esophageal Cancer Cell Line
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In the present paper, chitosan Schiff base has been synthesized from chitosan’s reaction with the salicyldehyde. The AuNPs was manufacture by extract of onion peels as a reducing agent. The Au NPs that have been prepared were characterized through the UV-vis spectroscopy, XRD analyses and SEM microscopy. The polymer blends of the chitosan Schiff base / PVP has been prepared through using the approach of solution casting. Chitosan Schiff base / PVP Au nano-composites was prepared. Nano composites and polymer blends have been characterized by FTIR which confirm the formation of Schiff base by revealing a new band of absorption at 1651cm-1 as a result of the (C=N) imine group. SEM, DSC and TGA confirms the thermal stability of the pr

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Clinical And Experimental Dentistry
Bond strength of a new Kevlar fiber-reinforced composite post with semi-interpenetrating polymer network (IPN) matrix
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Publication Date
Sun Jan 01 2012
Journal Name
Indian Journal Of Dermatology
Lactic acid as a new therapeutic peeling agent in the treatment of lifa disease (frictional dermal melanosis)
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Publication Date
Thu Oct 31 2024
Journal Name
Intelligent Automation And Soft Computing
Fusion of Type-2 Neutrosophic Similarity Measure in Signatures Verification Systems: A New Forensic Document Analysis Paradigm
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Signature verification involves vague situations in which a signature could resemble many reference samples or might differ because of handwriting variances. By presenting the features and similarity score of signatures from the matching algorithm as fuzzy sets and capturing the degrees of membership, non-membership, and indeterminacy, a neutrosophic engine can significantly contribute to signature verification by addressing the inherent uncertainties and ambiguities present in signatures. But type-1 neutrosophic logic gives these membership functions fixed values, which could not adequately capture the various degrees of uncertainty in the characteristics of signatures. Type-1 neutrosophic representation is also unable to adjust to various

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Publication Date
Mon Feb 21 2022
Journal Name
Applied Sciences
The Behavior of Hybrid Fiber-Reinforced Concrete Elements: A New Stress-Strain Model Using an Evolutionary Approach
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Several stress-strain models were used to predict the strengths of steel fiber reinforced concrete, which are distinctive of the material. However, insufficient research has been done on the influence of hybrid fiber combinations (comprising two or more distinct fibers) on the characteristics of concrete. For this reason, the researchers conducted an experimental program to determine the stress-strain relationship of 30 concrete samples reinforced with two distinct fibers (a hybrid of polyvinyl alcohol and steel fibers), with compressive strengths ranging from 40 to 120 MPa. A total of 80% of the experimental results were used to develop a new empirical stress-strain model, which was accomplished through the application of the parti

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Publication Date
Wed Aug 01 2018
Journal Name
Journal Of Research In Medical And Dental Science
Evaluation of Bond Strength of Acrylic Artificial Teeth with Unreinforced and Nano Silica Reinforced Denture Base Material after Chemical Disinfection
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Soaking dentures with disinfection solutions is an effective way of keeping dentures in a healthy status; however, immersions in these solutions have a negative effect on the bond strength of denture base and denture teeth. The aim of this study was to evaluate the bond strength between denture acrylic teeth and heat-cured Poly (methyl methacrylate) denture base material (with and without nano silica) after disinfection with different chemical disinfectants for a simulated period of six months. One hundred specimens of maxillary central incisors attached to PMMA were divided into two groups; 50 specimens of PMMA without nano silica and 50 specimens of PMMA reinforced with 5 wt% of nano silica. Specimens of each group were immersed in five i

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Publication Date
Sun Jun 30 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis, Spectral and Antibacterial Activity of Mixed Ligand from Lanthanium (III) Complexes of Schiff Base Ligand with Some Amino Acids
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In this work, lanthanium (III) complexes were synthesized using by Schiff base ligand (L) derived from benzaldehyde and o-aminoaniline with five amino acids (AA) from glycine (Gly), L-alanine (Ala), L-valine (Val), L-asparagine (Asp) and DL- phenylalanine (Phe). The Schiff base ligand has been characterized by elemental analysis, (MASS, FTIR, 1HNMR, 13CNMR, UV-VIS) electronic spectra. The structures of the new complexes have been described of analysis of elements, molar conductivity, (UV-Vis electronic, FTIR, mass) spectra also magnetic moment. The molar conductivity values of the complexes indicat this every of complexes are electrolytes and other analytical studies reveal octahedral geometry for La (III) ion. The Schiff base ligand, five

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