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.
The main purpose of the research is to demonstrate the importance of the insurance sector in the economy through its role in providing security for all economic sectors and thus stimulating the gross domestic product and reducing dependence on the output of the oil sector, which may expose the Iraqi economy to several problems and imbalances, I have found that there is a great weakness in the role of the insurance sector in Iraq at the level of government, companies and individuals, and the reason for this is the lack of policies supporting the insurance sector and the lack of work in the strategy of economic diversity and the decrease of security awareness by individuals so became Developing the sector to ensure the urgent need
... Show MoreHypothyroidism is the decrease in thyroid hormones production and thyroid gland function. Hashimoto’s thyroiditis is the most common cause of hypothyroidism with production of autoantibodies directed toward autoantigens thyroglobulin (Tg) and thyroid peroxidase (TPO). This study was carried out to determine and compare serum and salivary levels of thyroid antibodies (TPO-Ab and Tg- Ab) in hypothyroid patients (with and without periodontitis) and healthy control; as well as to estimate the possibility to evaluate and measured these antibodies in the saliva as measured in the serum. Serum and saliva samples were collected from sixty hypothyroid patients with age ranged (20-64) years (30 of patients were with periodontitis and 30 without per
... Show MoreGlobalisation and rapid environmental change have created many challenges for public and private organisations across Iraq as a developing country, particularly in the higher education sector. This includes, for example, decreases in government funding; increased demand for higher education; a need for economic transformation, and related competitiveness of organizations. Such challenges require exceptional leaders and strategic planning in order to take action to improve. In Iraq, the higher education sector is still one of the main foundations in progressing the knowledge economy. Studies into leadership style, strategic planning processes, and the importance of leadership and organisational culture to an organisation’s success have bee
... Show MoreBackground: Coronary artery disease (CAD) is a major contributor to morbidity and mortality worldwide. Early-onset CAD, also known as PCAD, is a severe form of CAD associated with high mortality and a poor prognosis. Early diagnosis is crucial to reducing complications. While hsCRP is an established biomarker for CAD, kalirin is a potential novel biomarker due to its role in promoting smooth muscle proliferation and endothelial dysfunction. Objective: To evaluate the relationship between serum kalirin and hsCRP levels with the presence and severity of PCAD and to compare the diagnostic value of both biomarkers. Method: The study recruited 92 participants into two groups: the PCAD group (46) included patients with confirmed CAD by an
... Show MoreBackground: One effective second-generation triptan for migraine attacks is sumatriptan. Following oral use, it has a 40% restricted bioavailability because of the first-pass metabolism. Aim: To develop the best intranasal Solusomes formula as a substitute that delivers into the brain directly, improving its bioavailability, and removing the first-pass outcome was the aim of this effort. Methodology: We developed solute formulations based on the Box-Behnken design and subsequently produced them via thin-film hydration. The quality by design technique was used to establish a correlation between the formulation parameters (Soluplus® and phosphatidylcholine (PC) concentrations) and signif¬icant quality powers (entrapment efficiency (
... Show MoreResearch was carried out antibacterial of (Citrus limon) juice on Acnevulgaris. Samples were obtained from individuals having (Pimples) by swabbing their faces. Substances natural from plants are promising to treat disease cause Acnevulgaris, the study in vitro biological activity of the juice, as well as bacterocin cultivated and fruits was investigated on two strain bacteria (Propionibacterium acnes, Staphylococcus epidermidis). The new antimicrobial (bacteriocin and Citrus juice) is ongoing search. This study used s juice at different concentrations at (20%, 30%, 40%, 60%, 80% and 100%). The Bacteriocin produced from local P. fluorescens isolates from wound infection and majority of isolates were found to produce crude Bacteriocin were (
... Show MoreMany changes took place in a number of Arab countries, most of which ended with the change of the ruling leadership and a new coming. The same change brought about the hopes of the people to turn the page of the past into a democracy through which to overcome the grievances of previous years and achieve justice in all its aspects. The same new grievances have been added to that precedent and justice has not yet been achieved. Here we try to address the justice that is applied in the stages of change or transitional stages, which have been called, ie transitional justice, which has mechanisms and conditions of different application between countries, each of which the conditions applied in them and through a review of these mechanisms bet
... Show MoreThe study area is witnessing divergence where I am North wind North East wind as we find that the north wind is getting replicated as we move from the south, The reason can be attributed to the nature of the surface of the region, with at least repeat this wind the northern region to the presence of mountain ranges, while we find that energizes the surface in the center and south helped to increase repeat this wind gusts, It also finds that the North wind East prevail in the northern region and least replicated as we move from the north to the south and to the fact that North stations are within blowing this wind sites for the circles near the display of high pressure located centers to the north-east, north and distancing itself from pa
... Show MoreThe Ratawi Oil Field (ROF) is one of Iraq's most important oil fields because of its significant economic oil reserves. The major oil reserves of ROF are in the Mishrif Formation. The main objective of this paper is to assess the petrophysical properties, lithology identification, and hydrocarbon potential of the Mishrif Formation using interpreting data from five open-hole logs of wells RT-2, RT-4, RT-5, RT-6, and RT-42. Understanding reservoir properties allows for a more accurate assessment of recoverable oil reserves. The rock type (limestone) and permeability variations help tailor oil extraction methods, extraction methods and improving recovery techniques. The petrophysical properties were calculated using Interactive Petroph
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