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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
Fri Apr 01 2011
Journal Name
Journal Of Kerbala University
Bond strength of acrylic teeth to heat cure acrylic resin and thermoplastic denture base materials
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Background: tooth debonding was one of the major reasons for denture repair. With the use of recently introduced thermoplastic denture base materials the problem of tooth debonding increased due to the nature of the bond between these materials and the acrylic teeth. This study was aimed to assess the bond of the acrylic teeth to conventional heat cure acrylic resin and to thermoplastic resin denture base material and methods to enhance it. Materials and methods: acrylic resin teeth were bonded to heat cure acrylic resin with and without wetting the ridge laps of the teeth with monomer and acrylic teeth with prefabricated retentive holes, unmodified and modified, in their ridge laps were processed with Valplast thermoplastic resin denture b

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Publication Date
Fri May 21 2021
Journal Name
Journal Of Physics: Conference Series
Metal Complexes of Multidentate N2S2 Heterocyclic Schiff-base Ligands;Formation, Structural Characterisation and Biological Activity
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The synthesis of ligands with N2S2 donor sets that include imine, an amide, thioether, thiolate moieties and their metal complexes were achieved. The new Schiff-base ligands; N-(2-((2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)amino)ethyl)-2-((2-mercaptoethyl)thio)-acetamide (H2L1) and N-(2-((2,4-di-p-tolyl-3-azabicyclo[3.3.1]nonan-9-ylidene)amino)ethyl)-2-((2-mercaptoethyl)thio) acetamide (H2L2) were obtained from the reaction of amine precursors with 1,4-dithian-2-one in the presence of triethylamine as a base in the CHCl3 medium. Complexes of the general formula K2[M(Ln)Cl2], (where: M = Mn (II), Co(II) and Ni(II)) and [M(Ln)], (where: M = Cu(II), Zn(II) and Cd(II); n =1-2, expect [Cu(HL2)Cl]) were isolated. The entity of ligands and

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Publication Date
Sun Nov 16 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of shear bond strength between thermosens as relining material and different denture base materials
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Background: Denture relining is the process of resurfacing of the tissue side of the ill fitting denture, the bond strength at the relining-denture base interface is most important for denture durability.The aim of present study was to evaluate the shear bond strength between the thermosens as relining material and different denture base materials that bonded by thermo fusing liquid. As this corrective procedureis the common chair side procedure in the dental clinic. Material and method: Sixty samples were prepared and divided into three main groups according to the type of denture base materials.Group (A) referred to the heat cure acrylic samples which consisted of 20 samples. Group (B) referred to the high impact acrylic samples which con

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Publication Date
Sat Oct 01 2022
Journal Name
Journal Of Applied Geophysics
Predicting dynamic shear wave slowness from well logs using machine learning methods in the Mishrif Reservoir, Iraq
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Publication Date
Sat Oct 01 2022
Journal Name
Journal Of Applied Geophysics
Predicting dynamic shear wave slowness from well logs using machine learning methods in the Mishrif Reservoir, Iraq
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Synthesis and characterization of mixed ligand complexes of 8- hydroxy quinoline and Schiff base with some metal ions
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A new mixed ligand complexes have been prepared between 8- hydroxy quinoline and o-hydroxybenzylidene-1-phenyl-2,3-dimethyl-4-amino-3-pyrazolin-5-on with Mn(II),Fe(II),Co(II),Ni(II) and Cu(II) ions . the prepared complexes were isolated and characterized by (FT-IR)and (UV-Vis) spectroscopy. Elemental analysis (C.H.N) Flame atomic absorption technique . in addition to magnetic susceptibility and conductivity measurement.

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Publication Date
Sat Jun 01 2019
Journal Name
Synthetic Metals
Modeling tunnel currents in organic permeable-base transistors
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Publication Date
Fri Mar 15 2024
Journal Name
Journal Of Baghdad College Of Dentistry
A clinicopathological analysis of 151 odontogenic tumors based on new WHO classification 2022: A retrospective cross-sectional study
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Background: Odontogenic tumors are a diverse group of lesions with a variety of clinical behavior and histopathologic subtypes, from hamartomatous and benign to malignant. The study aimed to examine the clinical and pathological features of odontogenic tumors in Baghdad over the last 11 years (2011–2021). Materials and Methods: The present retrospective study analyzed all formalin-fixed, paraffin-embedded tissue blocks of patients diagnosed with an odontogenic tumor that were retrieved from archives at a teaching hospital/College of Dentistry in Baghdad University, Iraq, between 2011 and 2021. The diagnosis of each case was confirmed by examining the hematoxylin and eosin stained sections by two expert pathologists. Data from pati

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Theoretical Investigations of Vibrational – Rotational Energy of some Hydrogen Halide Molecules
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A theoretical study by using computer model is presented to study the energy characteristics of the vibrational – rotational levels as a function of the vibrational and rotational quantum number, respectively. The calculations were based on the basis of a multilevel model taking into account the non-equilibrium population of the rotational levels. The computational investigation has been performed to examine the vibrational-rotational characteristics of some hydrogen halides chemical laser molecules. This program takes into account the various molecules of chemical lasers such as, Hydrogen Fluoride (HF), Deuterium Fluoride (DF), Hydrogen Chloride (HCl), and Deuterium Chloride (DCl). The practical difficulties associated with this

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Publication Date
Thu Jun 30 2016
Journal Name
Al-kindy College Medical Journal
Prevalence Of Energy Drinks Consumption Among Students Of Alkindy Medical College
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Background: Energy drinks are non alcoholic beverages which contain stimulant drugs chiefly caffeine and marketed as mental and physical stimulators. Consumption of energy drinks is popular practice among college students as they are exposed to academic stress. Caffeine which is the main constituent of energy drinks could become an addictive substance or cause intoxication. Objectives: This study aims to assess the prevalence of energy drinks consumption among medical students of alkindy college of Medicine.Type of the study: A cross sectional study.Methods: It was performed at alkindy medical college on March 2016. A total number of 600 students were contacted to participate in this study. A self administered questionnaire was used to c

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