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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
Tue Mar 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
The effect of intellectual capital on the Total quality management of higher education and scientific research institutions in Baghdad
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         The purpose and goal of the research revolve around the diagnosis of intellectual capital as the logical indicator to study an effective human resource management practice and its influential role in determining the overall quality management of higher education institutions and scientific research in Baghdad.

       To achieve the purpose of the research, an upgraded standard questionnaire was used to collect data and distribute it to the selected sample in a statistical manner from the study population of (5) institutions affiliated with the Ministry of Higher Education and Scientific Resear

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Publication Date
Mon Jan 01 2018
Journal Name
Indian Journal Of Public Health Research &amp; Development
Environmental Assessment of the Quality of Water and the Hydrochemical Formula Used for Some Groundwater Wells in Karbala Governorate
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Publication Date
Thu Apr 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
The effect of some environmental variables on the abundance and distribution of aquatic macrophytes in Al-Hawizeh marsh, Iraq
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Abstract<p>Aquatic macrophyte communities and environmental factors were studied at four Al-Hawizeh marsh sites from December 2017 until November 2018. Quantitative data from thirty species of aquatic plants were collected to investigate density, vegetation cover, biomass and their relationship to the environmental factors. For emerging plants, relative abundance reached the highest values (36%) than submerged and wet species, while free-floating plants produced the lowest value (17%).Physical and chemical properties have been studied including water temperature ranging from 11.3 ° C in January to 31.4 ° C in August, dissolved oxygen (DO)ranging from 1.88 mg/L in September to 10.5 mg / L in Ap</p> ... Show More
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Publication Date
Fri Apr 16 2021
Journal Name
Pharmaceutical Medicine
The Epidemic of Substandard and Falsified Medications in Iraq: Evaluating the Effectiveness of National Pharmacovigilance Alerts to Community Pharmacies
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Publication Date
Wed Aug 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Measurement of Government Debt Indicators and the most Its important Effects in Iraq for The period of 1990 – 2013
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Indicators of government debt is of extreme importanse in economic activity through knowledge of the economic impact of government debt, if the phenomenon is accepted or prepared to dangerous stage by stage, and there fore it can Through these indicators to measure the degree of indebtedness in relation to the economic activity of the Government on the one hand, the governments  ability to repay  the other hand.

      Due to this it inferred that the degree of indebtedness in Iraq  specificratio has exceed 60% during the period 1990 – 2002 ntejh lack of political and economic stability of the government, which led to the governments  inability to repay the ma

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Publication Date
Thu Nov 14 2019
Journal Name
Advances In Intelligent Systems And Computing
The Application of Bus Rapid Transit System in the City of Baquba and Its Impact on Reducing Daily Trips
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Publication Date
Fri Sep 15 2023
Journal Name
Al-academy
The effectiveness of change and transformation of formal displacement in the internal space (historical passenger stations as a model)
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Intellectual and material displacement is one of the design strategies through many mechanisms and means, and depends on the idea of changing the shape within the internal spaces at times and has concepts related to the transformation at other times. And represented by the boxes for travelers, the research problem emerged through the following question: (What is the effectiveness of displacement in the formal structures in the interior design of historical sites), and the aim of the study is to reveal the reality of the use of historical internal spaces and to determine the formal displacement that occurs as a result of change and transformation, and it included two topics, the first topic Transformation and the effectiveness of formal d

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Publication Date
Tue Mar 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of Resin Infiltration and Microabrasion on the Microhardness of the Artificial White Spot Lesions (An in Vitro Study)
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Background: White spot lesion is the first visible sign of dental caries that is characterized by demineralized lesion underneath an intact surface. Several studies demonstrated that they could be treated using noninvasive techniques like the use of fluoride or casein phospho-peptide and amorphous calcium phosphate. Improvement in aesthetic outcomes by covering the demineralized enamel is one of the advantages of the use of resin infiltration and opal-ustre microabrasion, which are two new techniques that had been used for treatment of white spot lesion. The purpose of this study was to evaluate the impact of resin infiltration and microabrasion in the microhardness of the artificial white spot lesions at various depths. Material and method

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
BUMPINESS IN THE ATMOSPHERE IN IRAQ STUDY IN THE GEOGRAPHY OF CLIMATE
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Bumpiness in the atmosphere is the vertical movement of air, whether
upward or downward movement and the bumpiness is accompanied by areas
of unrest in the air and wind. And contribute to each of the coups thermal
fronts, wind, wind and thunderstorms. Moreover, bumpiness is net of the
reasons that lead to circumstances is appropriate to cut the wind, and this
contributes to the formation of bumpiness in the atmosphere. The study found
that the noon of the times, which is expected to occur where clear-air
bumpiness during flights because of the warmth of the earth's surface. The
study found increased incidence of air hole during the summer, especially
July, due to increased incidence of coup surface, while the s

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Publication Date
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Correlation between Caries Related Microorganisms in the Dental Plaque and Saliva with Dental Caries Level in the Upper and Lower Jaws in 5-9 Years Old Children in Baghdad City
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Background: The oral cavity is considered as a complex ecological niche, its complex microbial community is reflected to it. Streptococcus mutans has been implicated as one of the major etiological factor of dental caries. Tooth surfaces colonized with Streptococcus mutans are at a higher risk for developing caries, while lactobacilli are considered as the secondary invaders, not initiators of the carious lesion. The main purpose of this study was to correlate the dental caries (for primary and permanent teeth) in the upper jaw with the streptococcus mutans and lactobacilli count in the dental plaque and saliva, also to correlate the dental caries (for primary and permanent teeth) in the lower jaw with the streptococcus mutans and lactobaci

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