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.
Abstract
The logistic regression model is one of the nonlinear models that aims at obtaining highly efficient capabilities, It also the researcher an idea of the effect of the explanatory variable on the binary response variable. &nb
... Show MoreTo achieve excellence in the quality of performance in school sports administration, which has suffered a lot of problems and constraints on the administrative system, supervision and education level as well as the regulatory environment and available resources available and contribute to the provision of some processors and overcome difficulties to participate in the formation of the individual good of itself and society through sports activities. Hence the importance came this study to create a reference to the quality of the performance criteria school sports from the perspective of supervisors (specialists and technicians) in the districts of breeding Baghdad, to be of help to all those involved in school sports and maintaining an excep
... Show MoreThe aim of the present study is to provide the adequate knowledge about the role of time management in facilitate the work requirements for employees of the administrative department at the Ministry of Higher Education and Scientific Research. The research depend on studying four important dimensions which are (time planning, time organization, time direction and time observation). In addition to study other five dimensions which are (new procedures, clear procedures, short procedures, the available information and the simplicity of the methods
used).Questionnaire sheets consist of (38 questions) distributed to (170) employees and (146) sheets only were considered in the study. SPSS program was used
... Show MoreThe research aims to know the impact of science, technology, engineering, and mathematics education on both creative thinking and mathematical achievement. To achieve it, the two researchers followed the quasi-experimental approach with an experimental design for two groups, one experimental and the other a control. The research sample consisted of (32) female students from the fourth scientific grade in Al-Intisar Preparatory School for Girls/ AlRasafa, First Directorate. The sample was chosen intentionally and was divided into two groups: a control group studying by the traditional method, their number (16), and an experimental group that applied the STEM approach, their number also (16). There was parity between the two research groups i
... Show MoreThis work aimed to estimate the frequency of mitochondrial inborn errors of metabolism (MIEMs) in patients presenting with family history and IEM-picture who referred for advance IEM assay in Mosul province and Kurdistan region. This study was observational study conducted on 364 cases referred from different general /or private pediatric clinics with unexplained sign and symptoms and suspension of mitochondrial dysfunction. The study included 364 children with an age ranging from 1 month to 1 year. Started from January 2018 to January 2020. All patients referred with their full history review, notes about their clinical examination, and laboratory investigations including blood ammonia, serum lactate/ pyruvate, arterial blood gases. In
... Show MorePublic spending represents the government’s financial leverage and has a significant impact on real and monetary economic variables, and one of these effects is the effect of public spending on the exchange rate as an important monetary variable for monetary policy, As we know that public spending in Iraq is financed from oil revenues sold in US dollars, and the Ministry of Finance converts the US dollar into Iraqi dinars to finance the government's need to spend within the requirements and obligations of the state's general budget, And converting the US dollar into Iraqi dinars has an impact on the parallel exchange market, even if there is a contractual exchange rate between the Ministry of Finance and the Central Bank of Iraq to
... Show MoreSmoking-related diseases can be attributed to the inhalation of many different toxins, including heavy metals, which have a host of harmful health effects. The primary objective of this study was to determine whether local and imported cigarette brands used in Iraq , have they elevated levels of metals or not .Three metals Lead (Pb) , Cadmium (Cd) and Chromium(Cr) were determined in tobacco of seventeen brands of imported cigarettes commonly available in Iraq and three Iraqi domestic cigarettes , which were randomly taken from retail market in Baghdad by using flame atomic absorption spectrometry. The produced data of imported and local cigarette brands were discussed and compared together and with studies from elsewhere .The result
... Show MoreThe study aims to reveal the level of professional development in basic education schools from the male and female teachers’ viewpoint in the Sultanate of Oman. It further aims to examine its relationship with some variables in light of Sullivan theory, and the differences in the level of professional development (teachers’ skills, professional participation, professional development problems) according to the gender variable, and the educational stage (first cycle/ second cycle). The study sample consisted of (93) teachers distributed as such: (46) male teachers, and (47) female teachers. A questionnaire was prepared and applied to measure the level of the professional development of the male and female teachers. The questionnaire c
... Show MoreThe aim of this study to identity using Daniel's model and Driver’s model in learning a kinetic chain on the uneven bars in the artistic gymnastics for female students. The researchers used the experimental method to design equivalent groups with a preand post-test, and the research community was identified with the students of the third stage in the college for the academic year 2020-2021 .The subject was, (3) class were randomly selected, so (30) students distributed into (3) groups). has been conducted pretesting after implementation of the curriculum for (4) weeks and used the statistical bag of social sciences(SPSS)to process the results of the research and a set of conclusions was reached, the most important of which is t
... Show MoreAccounting changes have taken place in either the local or international level has led to more disclosure from companies, and that many of the economic units in order to attract investors to negotiate on its shares price in the stock market require amendments with respect to the information disclosed, Thus, the objective of this research is to analyze whether companies were research sample disclose contingent assets and liabilities and provisions in their annual financial reports with what brought him International Accounting Standards. It has been used descriptive analysis of annual financial reports for a sample of (50) listed company on the Iraq Stock Exchange were identified companies that disclose contingent assets and liabi
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