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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 Nov 01 2022
Journal Name
Bulletin Of National Institute Of Health Sciences
Using of Propolis on the treated rats induced with Polysystic ovarian syndrome by Litrozol drug
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Publication Date
Fri Jun 12 2026
Journal Name
Journal Of Baghdad College Of Dentistry
An Antimicrobial Activity of Moringa Oleifera Extract in Comparison to Chlorhexidene Gluconate (In vitro study)
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Background: Oral diseases persist to be a major health problem all over the world. Various bacteria and fungi are found to be the possible pathogensresponsible for the oral diseases. Moringa oleifera it is an extraordinary nutritious vegetable tree with many different uses. These leaves have high medicinal value. In the present study, antibacterial and antifungal activities of aqueous extracts of plant Moringa oleifera in comparison to chlorohexidene gluconate and deionized water were determined. Materials and methods: The leaves of plant of Moringa oleifera were collected from College of Pharmacy; Baghdad, Iraq. Tested microorganism (bacterial and fungal) was isolated from different clinical specimens. In-vitroantimicrobial activity was pe

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Publication Date
Sun Jan 01 2023
Journal Name
Aip Conference Proceedings
Fast lightweight encryption device based on LFSR technique for increasing the speed of LED performance
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LED is an ultra-lightweight block cipher that is mainly used in devices with limited resources. Currently, the software and hardware structure of this cipher utilize a complex logic operation to generate a sequence of random numbers called round constant and this causes the algorithm to slow down and record low throughput. To improve the speed and throughput of the original algorithm, the Fast Lightweight Encryption Device (FLED) has been proposed in this paper. The key size of the currently existing LED algorithm is in 64-bit & 128-bit but this article focused mainly on the 64-bit key (block size=64-bit). In the proposed FLED design, complex operations have been replaced by LFSR left feedback technology to make the algorithm perform more e

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Publication Date
Sat Apr 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Measuring the efficiency of public spending in the Iraqi economy for the period 2006-2013
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In light of the limited sources of funding suffered by the Iraqi economy, it highlights the importance of enhancing the efficiency of public expenditure, and if the measurement of the efficiency of public expenditure and identify benchmarks first step of promoting efficiency, the adoption of scientific methods of analysis imperative in promoting the efficiency. Under this framework, the focus was on the methodologies used to measure the efficiency of public spending and supply analysis with trying statement strengths and weaknesses, and make use of it in the measurement of the efficiency of public spending in the Iraqi economy. As well as devise measurable indicators take into account the specificity of the Iraqi economy and the

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Publication Date
Sun Jan 01 2023
Journal Name
International Conference On Scientific Research &amp; Innovation (icsri 2022)
Investigating the capability of MCM-41 nanoparticle for COD removal from Iraqi petroleum refinery wastewater
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Publication Date
Sat Dec 02 2017
Journal Name
Al-khwarizmi Engineering Journal
e Timoshenko Three-Beams Technique To Estimate The Main Elastic Moduli Of Orthotropic Homogeneous Materials
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 A New developed technique to estimate the necessary six elastic constants of homogeneous laminate of special orthotropic properties are presented in this paper for the first time. The new approach utilizes the elasto-static deflection behavior of composite cantilever beam employing the famous theory of Timoshenko. Three extracted strips of the composite plate are tested for measuring the bending deflection at two locations. Each strip is associated to a preferred principal axis and the deflection is measured in two orthogonal planes of the beam domain. A total of five trails of testing is accomplished and the numerical results of the stiffness coefficients are evaluated correctly under the contribution of the macromechanic

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Publication Date
Tue May 10 2016
Journal Name
Iraqi New Medical Journal January
Which medical specialty do I choose? The answer of Iraqi graduated doctors working in Basra
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OBJECTIVE: To determine the preferred specialties of graduated medical doctors working in Basra, and determine the factors behind their preferences. METHODS: The study was conducted in 38 primary health care centres and seven hospitals in Basra from January-June 2014. A cross-sectional study was adopted with the use of a self-administered questionnaire form. Two hundred ninety six graduated doctors were agreed to participate. Chisquare test and logistic regression were used to test the association between deciding a future speciality and influencing factors. RESULTS: The most preferred specialties were radiology and ultrasound, gynaecology and obstetrics, surgery, internal medicine, dermatology and paediatrics. Clinical specialties were sta

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Publication Date
Wed Jan 30 2013
Journal Name
Al-kindy College Medical Journal
Coronary angiogriphy in left ventricular dysfunction patients with no clinical evidence of ischemic heart disease
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Background : Coronary artery disease is theunderlying cause in approximately two thirds of
patients with systolic heart failure ;
Coronary artery angiogriphy may be useful to
define the presence ,
Anatomical characteristics ,and functional
significance of Coronary artery disease in
selected heart failure patients with or without signs
and aymptoms of Coronary artery disease.
Objectives: to verify the clinical usefulness of
coronary angiography (CA) in congestive heart
failure (CHF) patients with no history of ischemic
heart disease and to identify predictive factors for
performing coronary angiography to patients with
congestive heart failure with no obvious ischemia.
Methods :this is a cross-ses

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Publication Date
Sun Dec 07 2014
Journal Name
Baghdad Science Journal
Estimation of Serum Osteocalcin Levels in Osteoporotic Postmenopausal Iraqi Women with Type 2 Diabetes Mellitus
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Background: Osteoporosis (OP) is a systemic disease characterized by low bone mass and micro architectural deterioration of bone tissue, resulting in an increased risk of fractures and has touched rampant proportions. Osteocalcin, one of the osteoblast-specific proteins, showed that its functions as a hormone improves glucose metabolism and reduces fat mass ratio. This study is aimed to estimate the osteocalcin and glucose level in blood serum of osteoporotic postmenopausal Women with and without Type 2 Diabetes.Materials and methods: 60 postmenopausal women with osteoporosis divided into two groups depending on with or without T2DM, 30 patients for each. Serum samples of 30 healthy postmenopausal women were collected as control group. Ost

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Publication Date
Thu Apr 07 2022
Journal Name
Eurasian Journal Of History, Geography And Economics
The impact of monetary policy on monetary stability in Iraq for the period (2004-2018)
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Monetary policy is an important part of the economic policy to influence the monetary aspect of stabilization, for this reason the research will seek to clarify the extent of the impact of monetary policy in achieving monetary stability in Iraq during the chosen research period, because the Iraqi economy suffers from monetary instability due to political and security turmoil, Therefore, an effective and effective monetary policy is required in terms of reducing inflationary pressures to reach the required monetary stability, in order to create the appropriate monetary environment for the work of the economic and productive sectors. Thus, the research adopted a basic hypothesis that monetary policy in Iraq has a clear impact on achieving mon

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