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Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low‐Lying Electronic States of S <sub>2</sub> N <sub>2</sub>
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Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S0, S1 and T1 were also assessed using additional magnetic criteria including nucleus-independent chemical shifts (NICS) and magnetic susceptibilities calculated at several levels of theory, the highest of which were CCSDT-GIAO/cc-pVTZ for S0 and CASSCF(22,16)-GIAO/aug-cc-pVQZ for S1 and T1. The results strongly suggest that: 1) the S0 electronic ground state of S2N2 is aromatic but less so than the electronic ground state of benzene; 2) S1 is profoundly antiaromatic, to an extent that removes any bonding interactions that would keep the atoms together; and 3) T1 is also antiaromatic, but its antiaromaticity is more moderate and similar to that observed in the electronic ground state of square cyclobutadiene. S2N2 is the first example of an inorganic ring for which theory predicts substantial changes in aromaticity upon vertical transition from the ground state to the first singlet excited or lowest triplet electronic states.

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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
Studying the Effect of Curcumin (Standard & Supplements) and Zinc on the Concentrations of Glucose, Insulin, HOMA-IR, and Anti-Mullerian Hormone in PCOS-Model Rats
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The goal of the current study was to investigate the effects of curcumin in both formulas (supplement and standard), zinc, and then use them together to show their effect on the levels of glucose, insulin, insulin resistance (IR), and anti-mullerian hormone (AMH) in the model of female rats with induced polycystic ovary syndrome (PCOS) using 1mg/kg/day of letrozole for 21 days followed by a treatment period of 14 days including different treatments of zinc 30 mg/kg, curcumin standard 200 mg/kg, curcumin supplement 200 mg/kg, (curcumin standard plus zinc), (curcumin Supplement plus zinc) and metformin as a standard treatment. After the treatment, all female rats were sacrificed, and blood samples were collected from the inferior vena cava

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Publication Date
Sat Feb 01 2020
Journal Name
Meta Gene
Waterpipe tobacco smoking and gene variants of CYP1A1-Ile462Val and -MspI polymorphisms are possibly associated with the risk of lung cancer in the Iraqi population
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Background: Previous studies about the correlation of genetic polymorphisms in the multigene family of cyto- chrome P450 (CYPs), the effect of tobacco smoking, and the risk of developing cancer have been well in- vestigated in different populations, but not in Iraq. Furthermore, the studies of malignance occurrence re- lationship with cigarette tobacco smoking revealed the presence of strong association, however, little is known about the risk of Waterpipe (WP) tobacco smoking. Thus, determination two important genetic polymorphisms in CYP1A1, a main member of CYPs, among Iraqi men was our first aim. This is the first study that highlights the correlation of CYP1A1 polymorphisms with the risk of lung cancer in Iraq. The second aim was to ev

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Publication Date
Tue Jul 19 2022
Journal Name
Res Militaris
Urban Geomorphology and Its Impact on Determining the Trends of Urban Expansion in The City of Kut and Its Future Expectations Using Geographic Information Systems
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Geomorphology is concerned with the topographic units that make up the Earth's surface. These take many forms, such as mountains and rivers, and include many dangers such as landslides, landslides and erosion. Many studies appeared in this field to analyze its effects and risks resulting from it, including urban studies, to determine the trends of optimal urban expansion and its geomorphological interactions. The results showed that the city of Kut originated and expanded near the course of the Tigris River and its branches, and it suffers from unbalanced urban expansion, due to the high rate of population growth, and overcrowding in housing units with the growth of urban land uses in it, which prompted the city to extend horizontally and v

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Scopus
Publication Date
Sun Nov 01 2015
Journal Name
Journal Of Engineering
Effect of Wood Flour Addition on the Pore Volume and BET Surface Area Properties of the Prepared Gamma Alumina (ɤ-Al2O3) Extrudates Used in Catalyst Carriers
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The effect of Wood Flour addition to the gamma alumina powder used in the preparation of gamma alumina (ɤ-Al2O3) catalyst carrier extrudates on the pore volume and BET surface area physical properties was investigated. Two parameters which are size of wood flour particles and its quantity were studied. The sizes of wood flour particles used are 150 µm, 212 µm and 500 µm and the weight percentage added to the gamma alumina powder during the preparation of the extrudates are (1%, 3%, 5% and 10%). The results showed that the addition of wood flour to the gamma alumina powder in order to get gamma alumina extrudates used as catalyst carrier is one of the successful methods to improve the pore volume

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Publication Date
Wed Sep 30 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The strategic recovery of the insurance service and its reflection on achieving the strategic goals: research My application in the National Insurance Company
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The research topic dealt with the strategic recovery of the insurance service, which is one of the approaches that have an important role in providing solutions and remedies for the recession that affects companies and hinders them from achieving their strategic goals. The research also addressed the strategic objectives of the company as the rationale and actual guide for companies of all activities in order to protect their systems from deviation for its desired purpose. So the aim of the research is to demonstrate the repercussions of the strategic recovery of the insurance Service represented by (compensation, speed of response, apology, initiative (identifying the problem). The company's strategic goals are represented (prof

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Publication Date
Thu Mar 31 2022
Journal Name
American Journal Of Economics And Business Management
Measuring and Analyzing the Factors Affecting the Behavior of Government Spending in Iraq Using the Co-Integration Test for the Period 2000-2020
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Government spending is the tool that the state uses to achieve its various goals. The research aims to identify the most important determinants of government spending in Iraq and to indicate the type and nature of the relationship between government spending and its determinants, which will contribute to understanding the movement of government spending. The results of the co-integration test using the border test methodology showed that the variables of population growth and oil prices have a long-term effect on government spending while inflation is not significant in the long run, and that 47% of the equilibrium imbalance (short-term imbalance) in government spending in the previous period (t-) can be corrected in the current period (t)

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Publication Date
Wed May 28 2025
Journal Name
Retos
The effect of exercises in the third intensity zone of the strength characteristic of speed for the legs on some physiological and biochemical indicators for handball players
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Objective: preparing exercises for the third intensity zone for strength and speed for the legs, and identifying their effect on some physiological and biochemical indicators for (the level of lactic acid concentration, the concentration of sodium bicarbonate, the concentration level of (potassium K+) and (sodium Na+) in the blood, and the number of breathing times (RF) Research methodology: the experimental research method was adopted by designing the experimental and control groups on a sample of Army Sports Club players amounting to (16) players, deliberately selected (100%) from their community using a comprehensive enumeration method, and then divided into two groups of equal number, After determining the tests for physiologica

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Publication Date
Wed Nov 30 2016
Journal Name
International Business Management
ESTIMATE OF THE MULTIPLIER EFFECT OF THE MONETARY AND FISCAL POLICY ON NON-OIL GROSS DOMESTIC PRODUCT IN THE IRAQI ECONOMY FOR THE PERIOD OF 1990-2014
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The monetary policy is a vital method used in implementing monetary stability through: the management of income and adjustment of the price (monetary targets) in order to promote stability and growth of real output (non-cash goals); the tool of interest rate and direct investment guides or movement towards the desired destination; and supervisory instruments of monetary policy in both quantitative and qualitative. The latter is very important as a standard compass to investigate the purposes of the movement monetary policy in the economy. The public and businesses were given monetary policy signals by those tools. In fiscal policy, there are specific techniques to follow to do the spending and collection of revenue. This is done in order to

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Publication Date
Fri Dec 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
The application of quality requirements in the Ministry of Labour and Social Affairs using the international standard (ISO 9001: 2015) Korean case study of the Iraqi Center
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This research aims to study the mechanism of application of international specification requirements (ISO 9001: 2015) at the Iraqi Center- Korean Vocational Training return to vocational training department at the Ministry of Labour and Social Affairs for the purpose of preparing and creating the center to get a certificate of conformity with the requirements of the standard (ISO 9001: 2015) that would elevate the level of performance and services provided in the respondent Center after it is identified and the study of the reality of the quality management system by identifying strengths and weaknesses in the system to diagnose the gap and find ways to address that gap, and adopted the researchers the case study method to conduc

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Publication Date
Wed Jun 29 2022
Journal Name
Journal Of The College Of Education For Women
The Predictive Ability of the University Grade Point Average in the Specialized Test Score for thAbility of the University Grade Point Average in the Specialized Test Score for the Teacher Position in the Ministry of Education in the Sultanate of Oman
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the most important purposes and uses of the test results in the educational sector. This is because the quality of tests is related to their ability to predict the learner's behavior in the future, and the accuracy of the educational and administrative decisions that are taken in light of their results. The study aimed accordingly to reveal the predictive ability of the university Grade Point Average (GPA) in the Score of the specialized test for the position of teacher in the Ministry of Education in the Sultanate of Oman. It further aimed to investigate the differences in the predictive ability according to the specialization and academic year using the descriptive approach. The sample of the study consisted of (349) s/he students enro

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