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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 Jan 02 2007
Journal Name
Journal Of The Faculty Of Medicine Baghdad
The effect of Fenugreek oil (Iraqi fenugreek seeds' extract) on Adult uncoupled rats and mice ovaries Histological and hormonal assay
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Background: Fenugreek herb is one of the most abundant plants in our country. The dried ripe seeds of this plant are the effective medicinal part the plant.
Aim of the work: The aim of this study is to determine the pharmacological effect of a new chemical substance that has been extracted from crude fenugreek seeds which has a hormonal like action and to assess the safety of this experimental material in order to recommend it in future as a stimulator for ovulation or a contraceptive pill.
Materials and Methods: Sixty uncoupled female rats and mice were enrolled in this study, categorized into groups as mentioned in the text. Prolactin, estradiol and progesterone serum levels where measured for all gr

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Publication Date
Mon May 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of Some mixed-Ligand Complexes Containing N-acetyl Tryptophan and (2, 2′-bipyridine) with Some Metal Salts
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Some metal ions (Mn
+2
, Fe
+2
,Co
+2
,Ni
+2
,Cu
+2
, Cd
+2
and Hg
+2
) complexes of N-acetyl
Tryptophan( AcetrpH) and (2, 2′-bipyridine) (2, 2′-Bipy)have been synthesized and then
characterized on the basis of their FT-IR, UV-Vis spectroscopy, magneticsuscptibity
conductivity measurements and atomic absorption;from the results obtained and the propsed
molecular structure for these complexes as octahedral geometry,the following general formula
has been given for the prepared complexes.
[M
+n
(Acetrp)2(2, 2′-Bipy)].
Where M= Mn
+2
, Fe
+2
,Co
+2
,Ni
+2
,Cu
+2
, Cd
+2
,Hg
+2
(Acetrp)
-=Ligand ion(N-acetyl

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Publication Date
Sun Mar 31 2024
Journal Name
Iraqi Geological Journal
Permeability Prediction and Facies Distribution for Yamama Reservoir in Faihaa Oil Field: Role of Machine Learning and Cluster Analysis Approach
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Empirical and statistical methodologies have been established to acquire accurate permeability identification and reservoir characterization, based on the rock type and reservoir performance. The identification of rock facies is usually done by either using core analysis to visually interpret lithofacies or indirectly based on well-log data. The use of well-log data for traditional facies prediction is characterized by uncertainties and can be time-consuming, particularly when working with large datasets. Thus, Machine Learning can be used to predict patterns more efficiently when applied to large data. Taking into account the electrofacies distribution, this work was conducted to predict permeability for the four wells, FH1, FH2, F

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Publication Date
Mon Jun 30 2008
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The Relationships between the Physical and Chemical Properties of Narrow Fractions Distilled From Mixed Kirkuk and Sharki-Baghdad Crude Oils
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Mixed Kirkuk and Sharki-Baghdad crude oils were distilled into narrow fractions. The range of these narrow fractions were 10oC, starting from IBP to 350oC. The total distillates from mixed Kirkuk and Sharki-Baghdad crude oils were 58.25 vol % and 44.65 vol %, respectively.The hydrocarbons compositions (paraffin, naphthene, aromatic) in light fractions starting from IBP to 250oC were determined by using PONA analysis method. The results show that the paraffin content decreases with increasing mid percent boiling point of the fraction, while the naphthene, and aromatic increase with the increase of mid percent boiling point of mixed Kirkuk and Sharki-Baghdad crude oils. Three groups of empirical equations were developed for the prediction

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Publication Date
Sun Jul 02 2017
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Effect of MRSA Irradiation by 632, 532, and 405 nm (Red, Blue, and Green) Diode Lasers on Antibiotic Susceptibility Tests
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Background: Since the discovery of penicillin and till now, antibiotics are considered the most important regime in treating bacterial infections, insipid the fast development of bacterial resistance to many antibiotics over decades. Methicillin resistance Staphylococcus aureus (MRSA) is one of these bacteria types that emerged resistance to all current antibiotic classes. Fortunately, many studies proved phototherapy as a promising supporting to antibiotics in clinical fields.
Objectives: The purpose of this study is to evaluate the effect of three lasers wavelengths (red, blue, and green) with 50 mW power density on the susceptibility of clinical MRSA isolates.
Materials and methods: 45 clinical identified MRSA isolates are expos

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Publication Date
Sun Jan 30 2022
Journal Name
Iraqi Journal Of Science
Estimation of Vitamin C and the Fructose Levels in Some Medicinal Plants and their Effects on Iron Bioavailability in Rats
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      Iron deficiency is considered as a common problem facing the general world population. In the current research, experiments were conducted to evaluate the effects of aqueous extracts of Acacia senegal (Gum Arabic, GA), Spinacia oleracea (spinach), Zea mays (corn), and Capsicum annuum (red chili pepper) on iron and ferritin levels in rats. Vitamin C and fructose levels were first estimated in these plants by using High-Performance Liquid Chromatography (HPLC). The results showed that the GA extract contained the highest level of fructose (853 mg.L-1), followed by red chili pepper (635 mg.L-1), corn (521 mg.L-1), and spinach (271 mg.L-1

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Publication Date
Mon Apr 01 2019
Journal Name
Journal Of Educational And Psychological Researches
Teachers and Headmasters’ Perspectives toward the Application of the Organizational Culture in the Intermediate and Secondary Schools in Arar city
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The aim of the current research is to identify the level of organizational culture among the headmasters and teachers of intermediate and secondary schools in Arar city. It also aims to identify the effect of job variables, qualifications, educational stage, and years of experience on the level of organizational culture and its domains. The research sample consisted of 62 participants divided into 7 headmasters and 55 teachers. The researcher used the questionnaire of the organizational culture. The researcher used also statistical methods such as mean, standard deviation, t-test, and One way ANOVA. The results revealed that the level of organizational culture and its four domains were high, and there was no effect of the variables (teac

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Publication Date
Sat Oct 01 2022
Journal Name
Baghdad Science Journal
Using Remote Sensing and Geographic Information Systems to Study the Change Detection in Temperature and Surface Area of Hamrin Lake
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This study was conducted on Lake Hamrin situated in Diyala governorate, focal Iraq, between latitudes 44º 53ʹ 26.16 '- 45º 07 ʹ 28.03ʺ and 34º 04ʹ 24.75ʺ ــ 34º 19ʹ 12.74ʺ . As in this study, the surface area of Hamrin Lake was calculated from satellite images during the period from October 2019 to September 2020, with an average satellite image for each month, furthermore,by utilizing the Normalized Differences Water Index (NDWI), the largest surface area was 264,617 km2 for October and the lowest surface area 140.202 km2 for September. The surface temperature of the lake water was also calculated from satellite images of the Landsat 8 satellite, based on ban

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Publication Date
Thu Oct 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Evaluation of Insulin Resistance and Glutathione-S-transferase in Iraqi Patients with Type 2 Diabetes Mellitus and Diabetic Peripheral Neuropathy
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Diabetes mellitus type 2 (T2DM) is a metabolic disorder that influences above 450 million individuals around the world. Type 2 diabetes is a lack of insulin due to pancreatic β-cell malfunction and insulin resistance. This study aimed to detect insulin resistance using homeostasis model assessment (HOMA IR) and determined the correlation with glutathione-s-transferase (GST) activity in T2DM and neuropathy patients as a predictor of oxidative stress, which occurs when the oxidation-antioxidant equilibrium is disrupted. Reactive oxygen species causes vascular injury and a series of inflammation. In the present study, the results show there is no significant difference in diabetic patients (DM) and neuropathy patients (NU) versus healthy p

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Publication Date
Sun Mar 20 2016
Journal Name
Al-academy
The mechanism of addition and subtraction in the industrial product and its relation to employment pressure: بـــان محمد شـاكر الطائي
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The Significance of this research comes as a result of the development occurring in various life fields including the field of technical and technological development in the domain of industrial products which are in direct touch with the receiver, and because the study of deletion and addition mechanism didn't Find the Scientific space through researches and Studies. On this basis , the aim of this study is defining the forms of deletion and addition mechanism in designing the industrial product in a way that fits the functional presser . As to the limitations of this study, they involve examples of readymade Turkish House furniture, which is available in Iraqi local markets in Baghdad city 2013. The study included four chapters. The fi

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