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 research examines the extent to which government spending decisions can affect the level of the financial performance of the directorate. The research problem was based on the financial reality of the Directorate of Sewerage of Diyala province. Spending on the Directorate of the research area. To achieve a set of objectives: indicate the impact of government spending decisions on financial performance, the use of financial analysis to assess the performance of the Directorate. The research adopted financial analysis tools, a set of financial ratios, through which the spending decisions taken by the Directorate of the field of research will be evaluated, and during the period (2014-2018). The research also adopted statistical
... Show MoreBackground: Osteoporosis is denoted by low bone mass and microarchitectural breakdown of bone tissue, directing to increased fracture risk and bone fragility. Fractures may lead to a decreased quality of life and increased medical costs. Thus, osteoporosis is widely considered a significant health concern.
Objective. This study aimed to compare quantitative computed tomography (QCT) and dual-energy X-Ray absorptiometry (DXA) to detect osteoporosis in postmenopausal women.
Subjects and Methods. We measured spinal volumetric bone mineral density (BMD) with QCT and areal spinal and hip BMD with DXA in 164 postmenopausal women. We calculated the osteo
... Show MoreCrime is one of the most severe challenges facing States, and strives to find preventive measures, reduce its seriousness, and prevent them; due to developments, crimes have increased, and emerging new patterns of crimes, there is an urgent need to prevent crimes and reduce their effects. Modernizing its punitive system and diverting it to correctional rehabilitative justice to redress the prejudice caused by the crime and rehabilitate the convicted person by using alternative measures to short-term imprisonment. This research emphasizes alternative sanctions' value to minimizing short-term imprisonment penalties and their impact on societal security through several goals like, the negative consequences, justifications, and alternatives
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Most universities in the world are largely committed to creating credible and transparent admission standards that provide justice in admission and have the ability to predict students' performance in their chosen programs. Hence, this study aimed to reveal the predictive ability of the acceptance criteria for the level of performance of master's students in the College of Education at Sultan Qaboos University. Quantitative data were collected from (115) students' admission documents for those accepted in the postgraduate programs for the academic year 2019-2020, and GPA data was collected from students’ transcripts for the fall semester of 2019. Qualitative data were also collected from the interviews
... Show MoreThe objective of the present work was to estimate water requirements and water use efficiency for Broccoli under normal irrigation conditions and sewage irrigation. Field experiment was carried out during the season 2018 at station/Sulaimni agricultural station/Bakrajo –College of Agricultural Sciences. The experiment included three treatments: River water irrigation in all season growth (I1), Sewage water irrigation in all season growth (I2), Alternate irrigation (one river irrigation followed by two sewage water irrigation) in all season growth (I3). The experimental Design was Randomized Complete Block Design (RCBD) w
The purpose of this research is to demonstrate the impact of banking compliance in combating money laundering and terrorist financing through banks. The phenomenon of money laundering and terrorist financing has received wide attention in the countries of the world and international organizations because of the negative effects this phenomenon has on the global economy as a result of exploiting developments and modern banking operations to pass Money laundering and terrorist financing operations in order to legitimize illegal funds and obliterate their criminal sources, which obliged the banking sector to increase control measures in order to reduce these operations, which conceal money laundering thr
... Show MoreSome major pollutants of polycyclic aromatic hydrocarbons (PAH) those discharged as water produced (WP) from the AlAhdab oil field (AOF) in the ponds close to it may leak to the water resources around and eventually reaches the marshes which will affect its ecosystem. Thus, this work aims to track the availability of PAH in the water resources and the Main Outfall Drain (MOD) nearby. The determination of PAH was evaluated using “High-Performance Liquid Chromatography (HPLC)”. The mean concentration of sixteen PAH in the produced water within the field was relatively high (0.01 to 10.89 g/ml) with standard deviations of (0.10.9). While, PAH outside the field were gradually diminishes down to (0.01-0.039) x10-2 g/ml which exceeds th
... Show MoreUrsolic acid (UA, 3 ?-hydroxy-urs-12-en-28-oic acid) are isomeric triterpenic acids. The high quantities of pentacyclic triterpenoids in Scabiosa species seems to be obvious and there is an evidence that most of pentacyclic triterpenoids that have been isolated are saponins. This is one of the most important characteristic of the genus Scabiosa, the main aglycones are ursolic acid and oleanolic acid. In the current study, isolation from the aerial part and roots of Scabiosa palaestina L. was performed using Preparative HPLC. Furthermore, detection and quantitation of ursolic acid was performed by high performance thin layer chromatography (HPTLC). The identification of isolated triterpenoid involves two methods including FT-IR coupl
... Show MoreThis research seeks to study the role of proactive leadership as an essential element that helps all federations that lead the wheel of sports, including the Iraqi Handball Federation, so that it builds a correct environment that helps manage the organizational errors that the Handball Federation may fall into, and this in turn helps in early detection of errors and obstacles that may occur. It is likely that the Federation will fall into the process of managing and organizing the Iraqi Handball League, in addition to increasing the clubs’ ability to assist the Iraqi Handball Federation by being proactive so as not to make mistakes. The research community included the administrative bodies of the clubs participating in the Iraqi E
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