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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Tue Feb 01 2022
Journal Name
Current Pharmaceutical Analysis
Analytical Methods for the Identification of Pigments in Tattoo Inks and Some of Their Physiological Side Effects: A Review
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In this review, numerous analytical methods to distinguish pigments in tattoo, paint, and ink items are discussed. The selection of a method was dependent upon the purpose, e.g., quantification or identification of pigments. The introductory part of this review focuses on describing the importance of setting up a pigment-associated safety profile. The formation of different degradation chemical substances as well as impurity trends can be indicated through the chemical investigation of pigments in tattoo products. It is noteworthy that pigment recognition in tattoo inks can work as a preliminary method to identify the pigments in a patient's tattoo before being removed by laser therapy. Contrary to the stud

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Publication Date
Sun Oct 01 2023
Journal Name
Applied Sciences
Multiobjective Optimization of Stereolithography for Dental Bridge Based on a Simple Shape Model Using Taguchi and Response Surface Methods
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Stereolithography (SLA) has become an essential photocuring 3D printing process for producing parts of complex shapes from photosensitive resin exposed to UV light. The selection of the best printing parameters for good accuracy and surface quality can be further complicated by the geometric complexity of the models. This work introduces multiobjective optimization of SLA printing of 3D dental bridges based on simple CAD objects. The effect of the best combination of a low-cost resin 3D printer’s machine parameter settings, namely normal exposure time, bottom exposure time and bottom layers for less dimensional deviation and surface roughness, was studied. A multiobjective optimization method was utilized, combining the Taguchi me

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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
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
Synthesis, Characterization of Poly Heterocyclic Compounds, and Effect on Cancer Cell (Hep-2) In vitro.
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A synthesis series of new heterocyclic derivatives (A2-A7) (pyrrole, pyridazine, oxazine and imidazol) derived from 4-acetyl-2,5-dichloro-1-(3,5-dinitrophenyl)-1H-pyrrole-3-carboxylate(A1) have been synthesised. Synthesis of compound (A2) by the reaction of starting material (A1) with hydroxyl amine hydrochloride in the presence of pyridine. Compound (A2) was reacted with hydrazine hydrate in dry benzene to give (A3) derivative. The compound )A3( deals with sodium nitrite to give diazonium salt, and the reaction diazonium salt with ethyl acetoacetate to produce compound (A4). To a mixture of compound (A4) and hydroxyl amine with sttired to yield (A5).Compound (A6) was prepared by reaction compound (A4) with thiosemicarbazide in presence

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Publication Date
Sat Jun 01 2024
Journal Name
Baghdad Science Journal
Carbon Dioxide Availability in Inlands Rivers Is Driven by Dissolved Organic Carbon, Not Warming: A Case Study of Tigris River
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الانهار اصبحت مشبعة بثاني اوكسيد الكربون بشكل عالي وبذلك فهي تلعب دور مهم في كميات الكربون العالمية. لزيادة فهمنا حول مصادر الكربون المتوفرة في النظم البيئية النهرية، تم اجراء هذه الدراسة حول تأثير الكربون العضوي المذاب والحرارة (العوامل الرئيسية لتغير المناخ) كمحركات رئيسية لوفرة ثاني اوكسيد الكربون في الانهار. تم جمع العينات من خمسة واربعون موقع في ثلاثة اجزاء رئيسية لنهر دجلة داخل مدينة بغداد خلال فص

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Publication Date
Fri Dec 15 2023
Journal Name
Iraqi Journal Of Laser
In vitro Investigation the Antifungal and 940 nm Diode Laser Effects on Inhibition of Candida Albicans Isolated from Oral Cavity
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Background: Candida albicans is a prevalent commensal that can cause severe health problems in humans. One such condition that frequently returns after treatment is oral candidiasis. Aim: the goal of this research is to evaluate the efficiency of 940 nm as a fungicidal on the growth of Candida albicans in vitro. Material and Methods: In vitro samples (fungal swabs) were taken from the oral cavity of 75 patients suffering from oral thrush. Following the process of isolating and identifying Albicans. The samples are divided into four groups:(Group 1): Suspension of C. albicans was put in a solution of saline as a control group. (Group 2): Suspension of C. albicans that had been treated wit

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Publication Date
Fri Dec 15 2023
Journal Name
Iraqi Journal Of Laser
In vitro Investigation the Antifungal and 940 nm Diode Laser Effects on Inhibition of Candida Albicans Isolated from Oral Cavity
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Background: Candida albicans is a prevalent commensal that can cause severe health problems in humans. One such condition that frequently returns after treatment is oral candidiasis. Aim: the goal of this research is to evaluate the efficiency of 940 nm as a fungicidal on the growth of Candida albicans in vitro. Material and Methods: In vitro samples (fungal swabs) were taken from the oral cavity of 75 patients suffering from oral thrush. Following the process of isolating and identifying Albicans. The samples are divided into four groups:(Group 1): Suspension of C. albicans was put in a solution of saline as a control group. (Group 2): Suspension of C. albicans that had been treated with nystatin. (Group 3): Suspension of C. albica

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Publication Date
Wed Jan 01 2020
Journal Name
Periodicals Of Engineering And Natural Sciences
Comparison between the estimated of nonparametric methods by using the methodology of quantile regression models
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This paper study two stratified quantile regression models of the marginal and the conditional varieties. We estimate the quantile functions of these models by using two nonparametric methods of smoothing spline (B-spline) and kernel regression (Nadaraya-Watson). The estimates can be obtained by solve nonparametric quantile regression problem which means minimizing the quantile regression objective functions and using the approach of varying coefficient models. The main goal is discussing the comparison between the estimators of the two nonparametric methods and adopting the best one between them

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Publication Date
Wed Dec 12 2018
Journal Name
Iop Conference Series: Materials Science And Engineering
Extraction of Essential Oil from Iraqi<i>Eucalyptus Camadulensis</i>Leaves by Water Distillation Methods
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The extraction of Eucalyptus oil from Iraqi Eucalyptus Camadulensis leaves was studded using water distillation methods. The amount of Eucalyptus oil has been determined in a variety of extraction temperature and agitation speed. The effect of water to Eucalyptus leaves (solvent to solid) ratio and particle size of Eucalyptus leaves has been studied in order to evaluate the amount of Eucalyptus oil. The optimum experimental condition for the Eucalyptus oil extraction was established as follows: 100˚C extraction temperature, 200 rpm agitation speed; 0.5 cm leave particle size and 6:1 ml: g amount of water to eucalyptus leaves Ratio.

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Publication Date
Wed Mar 30 2022
Journal Name
College Of Islamic Sciences
The adequacy of determining the direction of Qibla by modern methods in the Islamic jurisprudence
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    This Paper aims to know the modern approaches of determining the Qiblah and its ruling in Islamic Faqah, as well as to find out the required in the identity of the Qiblah or the eye, and the care of the advanced Jurists in this matter, and to present some of their sayings on the issue. we have followed the Descriptive analytical method of the aspects of the jurists ’difference in what is required when facing the qiblah either the eye or aspect, the approach of several demands branched out from each topic, which were answered in the theoretical framework of the research, and the research concluded with the most important results: The need to receive the eye of the qiblah for the worshiper who is close to it and it is no

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