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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
Fri Mar 31 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
The Effects of Melatonin On The Oxidative Stress , Protein Glycation , Microalbuminuria and Lipid Profile In Type II Diabetes Mellitus
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Previous studies indicated that supplementation with antioxidants has a protective effects against oxidative stress–induced damage in type 2 diabetes. In this study we evaluated the antioxidant effects of melatonin on the oxidative stress parameters and microalbuminuria in type 2 DM patients. 30 patients with type 2 DM were treated with 3mg/day melatonin for 90 days. Erythrocytes and plasma MDA and glutathione, fasting plasma glucose, %HbAIC, microalbuminuria, total plasma protein and lipid profile were measured each 30 days and compared with those obtained from 20 healthy controls.

A decrease in MDA levels associated with the elevation in GSH levels were observed, compared with the pre–treatment levels.

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Energy Storage
Intensifying the thermal response of PCM via fin-assisted foam strips in the shell-and-tube heat storage system
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Publication Date
Mon May 01 2023
Journal Name
Cuadernos De Economía
The Role of Carbon Pricing Mechanisms and Renewable Energy Technologies in Reducing Carbon Emissions: Evidence from the International Economy
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Abstract: The international community now places significant emphasis on achieving zero carbon emissions, requiring both new researchers and experienced policymakers to prioritise this goal. This article examines the effects of carbon taxes, carbon cap and trade, renewable energy (RE) production and consumption, and economic growth (EG) on carbon emission reduction in the United States, Japan, Canada, and Australia. The study collected secondary data from the World Development Indicators (WDI) secondary source spanning the years 1991 to 2022. The study examines the relationship between variables using the cross-sectionally augmented autoregressive distributed lag (CS-ARDL) approach. The findings indicate that carbon taxes, carbon cap and tr

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Publication Date
Mon Apr 03 2023
Journal Name
Journal Of Educational And Psychological Researches
Challenges Faced by Families of Children with Intellectual Disabilities and Its Effect on the Psychological Health in the Asir
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Abstract

This research aims to identify the challenges faced by families of children with intellectual disabilities and to identify the impact of the challenges facing them on the mental health of their children with intellectual disabilities. Based on the following questions: What is the nature of the challenges faced by families of children with disabilities and how do these challenges affect the mental health of their children with intellectual disabilities? The study was conducted on a sample of four families of six children with intellectual disabilities, depending on the degree and type of disability. To achieve the study's objectives, the qualitative approach was used, Because of the importance of accessin

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Publication Date
Fri Jul 02 1999
Journal Name
Iraqi Journal Of Science
A new proposal method for sampling and explosion of the phosphatic rocks in the Akkashat Mine, Western desert, Iraq
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Publication Date
Thu Jun 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Correlation between Seminal Fructosamine and Glycosylation Gap and Some Sex Hormones in the Young Infertile Male in Mosul City
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Infertility represents a growing health problem in Mosul city and worldwide. Infertility defined as a failure to induce pregnancy after unprotected sexual intercourse for more than 12 months. Infertility in male is a multifactorial complex pathology that leads to different types of problems. This work try to explore the correlation between glycosylation gap and seminal fructosamine and another parameter in the young male patient in Mosul city. The study included 50 subjects with age range 19-29 year with BMI 18-26. The infertility group include 25 patients newly diagnosed with infertility before starting any treatment; have no infection and no structural abnormality. The control group included 25 healthy subjects. HbA1c, fructosamine, Se

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Publication Date
Wed Nov 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
information and communication technologies and their impact on changed the financial reporting system In a Sample in Iraqi banks
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paid recent developments in the information and communications technology and the accompanying developments in the global market to pay particular accounting information users to demand more sophistication in terms of corporate financial reporting systems, which led to the emergence of a new type of reporting (financial reporting in real time). where is the information and communications technology mainstay Nations for the development and progress, thanks to the development of technology that have made the transmission of information easily conducted and high speed to all who need it, communication is instantaneous and the flow of information via the internet dramatically exceeded the border temporal and spatial anywhere in the w

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Publication Date
Tue Mar 09 2021
Journal Name
Review Of International Geographical Education ( Rigeo )
Social Entrepreneurship and Women Empowerment in The Light of The Corona Pandemic": A Field Study from The Point of View of a Sample of Iraqi Women Entrepreneurs
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This research aims to clarify the conceptual framework of social entrepreneurship shows the importance of the development of social entrepreneurship according to the contextual aspects and the social value achieved from these works. It also identifies the degree of level of a sample of women entrepreneurs in Iraq for the extent of the relationship between social entrepreneurship and women's empowerment. It also explains the impact of entrepreneurial work in empowering women and the extent to which there are individual differences between the average scores of the sample members’ estimation of the level of social entrepreneurship according to social status, age group, educational qualification, and specialization according to the s

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Publication Date
Thu Jan 04 2024
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Using the Sherrod model in predicting financial failure in Iraqi private banks: an applied study in the Iraqi commercial and Iraqi Islamic banks
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Abstract:

              The phenomenon of financial failure is one of the phenomena that requires special attention and in-depth study due to its significant impact on various parties, whether they are internal or external and those who benefit from financial performance reports. With the increase in cases of bankruptcy and default facing companies and banks, interest has increased in understanding the reasons that led to this financial failure. This growing interest should be a reason to develop models and analytical methods that help in the early detection of this increasing phenomenon in recent year   . The research examines the use of

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Publication Date
Tue Feb 05 2019
Journal Name
Journal Of The College Of Education For Women
Measures of the British Force in Iraq and their managements to limitate the pread of Malaria among its troops (Documentary Study)
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Historical scripts and Academic studies have bestrewed almost all the events of the movement of march 1941 . Yet the need was present to shine more light on important sides . These important sides were neglected due to some reasons among which came the absence of the historical material which can make a new historical detection. Then there were historical topics concerning our research which comes within context of sanitarily conditions , rarely seizes the attention of the researchers for many reasons some of them were not subjective.
The spread of Malaria among the British force was one of the sanitarily conditions that were related to the movement of march since their arrival to Basra city and its continuous spread after the second

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