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.
Background: This in vitro study was carried out to evaluate the effect of various endodontic irrigants (sodium hypochlorite, ethylene diaminetetracetic acid and normal saline) on sealing ability of (Biodentine, mineral trioxide aggregate, and amalgam) used to repair furcal perforations. Material and methods: One hundred and twenty extracted human molars with divergent roots were used in this study. A standard root canal access cavity was prepared in each tooth and furcal perforation was made and was standardized by using k file size 100 instrument to get a perforation of (1.32mm) in diameter .The teeth were randomly divided in to three groups of 40 teeth according to the type of material used to repair the perforations (Group A: The furcal
... Show MoreThis book in our hands is a 'book in the science of rhymes' written by the linguistic and grammatical world 'Othman bin Jenni' 'T 392 AH', and included in it: the concept of rhyme, its characters, movements, and disadvantages, with mention of its ramifications, defining them by definition, clarification and martyrdom poetry, It is concise in size, but it is a book containing a full science in its content.
The study was divided into two parts, the first: the study, and included a study of the author and the author, I talked first about his life, such as his name and origin, and scientific status, and the words of scientists in it, and so on, and secondly: the name of the book, and his percentage, and the time of its composition, etc. I
This research aimed to examine the correlation and influence of leader-member exchange in the organizational citizenship behavior in the existence of organizational trust as mediator variable among workers in ministry of migration and displaced, has been collecting data and information relating to research by designing questionnaire was distributed to the stratified random sample included (56) member of the workers in the ministry mentioned, and through the use of several statistical method were the main findings of research was the existence of a correlation relationship and influence between leader- member exchange and organizational trust, while the results confirmed no correlation and influen
... Show MoreThe increase in obesity and the many accompanying diseases is attributed to the increased production and consumption of foods made of non-nutritive sweeteners without regard to the risks of consuming additional calories, and this in turn leads to hormonal imbalance and metabolic disorders and the resulting imbalance and ill health that have spread to all segments of society. During the research, 0.01, 0.02, 0.03, 0.04 and 0.05 % of stevia sweetener was added to the cream instead of the sugar used. Physical and chemical tests were performed for the stevia extract and the microbial content in the cream, as well as the sensory evaluation. It was noted that fortifying the cream with calorie-free stevia sugar led to the production of
... Show MoreBackground: Chemokine (C-X-C motif) ligand (CXCL9) has an important role recruiting the T-lymphocytes and immune response after infection by inducing T-cells accumulation around the areas associated with infections. However, this role is poorly known in relation with Toxoplasma gondii infection and also in association with thyroid hormones, which the present study is focused on. Methods: Eighty-seven women were included in this study for the period between September 2021 and February 2022. Blood samples of uninfected healthy pregnant, in addition to aborted and pregnant women infected with toxoplasmosis, were collected. Sera were then obtained and stored at -10°C. Toxo-latex agglutination test was done, followed by detec
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This research aims to apply the Performance Focused Activity Based Costing System in the consultant office of Al-Khwarizmi College of Engineering at the University of Technology for the purpose of measuring the cost of consulting services provided by these offices in order to reduce costs and their reflection in achieving profits. For the purpose of calculating costs accurately, and to test the hypothesis of the research, the research was applied in the office of the consultant of the College of Engineering Al-Khwarizm - University of Baghdad through the financial statement
... Show MoreThe research gets its importance through the importance of the annual regulations in the taxation accounting and its efficiency to fulfill accounting justice under the effect of the financial changes and the truth of the activity of the taxable businesses .This through the problem of the research which is found in many objections about taxation accounting according to the annual regulations issued by the General Commission of Taxes , Their aim is to get the real benefits and to decrease the difference in opinions during the estimation to fulfill justice in distributing the burden of taxation .
The research expose many conclusions and recommendations namely , the taxation justice fulfillment is not only in justic
... Show MoreThis study aims at identifying the activation of the role of feminine leaders in educational decision-making in educational administrations in the Northern Borders Province in light of the Kingdom's vision 2030. It also aims to identify what educational leadership is, to study the conceptual framework of the contemporary education decision-making process, and to examine the reality of the problems of feminine leaders in educational decision-making in the educational administrations in the Northern Borders. In addition, it tries to develop a proposed vision to activate the role of feminine leaders in educational decision-making in Educational Administrations in the Northern Borders Province in light of Vision 2030. To achieve the objectiv
... Show MoreThis research aimed to evaluate the level of readiness to teach science in the light of the information, media, and technology skills among undergraduate students at the Faculty of Edu-cation, King Khalid University. To achieve this goal, a descriptive and analytical approach was used. A list of readiness to teach science was prepared in the light of Information, media, and technology skills, and in the light of this list, a cognitive test, observation sheet, and attitude scale were prepared to assess readiness to teach science in its three aspects, cognitive, behavioral, and emotional. The sample of the research consisted of (42) students enrolled in field training courses at the sixth, seventh and eighth levels. Research tools were app
... Show MoreThe research aims to show the possibility of adopting the market approach to measure the fair value of biological assets in Iraq, by applying to a sample of the company listed on the Iraq Stock Exchange, where the Middle East Fish Production and Marketing Company was selected from among 7 companies representing the agricultural sector in Iraq, and according to the availability of data and for five years, the financial statements were presented of the measurement and disclosure of biological assets at fair value according to the market approach, One of the most important conclusions reached by the researcher is the The possibility of measuring and disclosing biological assets at fair value according to the market approach in the Ira
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