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 wide use of pesticides in recent years leads to rapid distribution of these pollutants in the environment (air, water and soil).They were transported by means of air or water to biological ecosystems. They become more toxic through the processes of biological magnification while some of them persist for along period.The aim of this work is to show the negative effect that chemical pesticides causes, and in the same to show their side effect on the environment and health in Iraq. We could conclude that the bad use of these chemicals could cause an urgent impact now or in the future. Governmental offices dealing with these materials should take the right measures to minimize the danger and the misuse of these chemicals by seeking alternat
... Show MoreIncivility in nursing education can negatively affect the academic achievement. As there is no tool in Arabic to assess incivility among nursing students, there is a need for a valid and reliable tool.
This study aimed to investigate the psychometric properties of the Arabic version of the Incivility in Nursing Education- Revised (INE-R) survey.
Th
Edward Albee, as a playwright, indicates that art should be useful and have a message. Therefore, his work foregrounds and critically examines issues concerning the Neurosis of Blackness and psychological trauma. Albee uses cruelty of racism in reflecting psychological trauma and emotional abuse of American black identity in his plays. Race, social inequality, and gender still sustain to engender controversy audience consciously. Racial discrimination is one of the major issues that affect the American Society. Albee challenges and exposes the presumptive dreams of equality of American society and institutional racism. Therefore, one of the main problems of the twentieth century in America is skin color. It
... Show MoreBackground: Waterpipe and cigarette are two products of tobacco consumption, tobacco use has detrimental effects on the oral cavity, numerous studies around the world have reported a significant relationship between smoking and increase dental caries and viable count of cariogenic bacteria, Materials and Methods: unstimulated saliva was collected from 84 subjects and divided equally into three groups waterpipe smokers, cigarette smokers, and non-smokers all of the participants are adult male aged between 25-60 years, dental caries was measured by use DMFT index, while S.mutans and S.sobrinus were isolated by using a selective medium SB 20M (Sugar bacitracin-20 modified) agar Results: this present study showed a significant (p≤0.01)
... Show MoreDespite all the possibilities held by Iraq for the production of poultry , but there is low and clear in the level of production and a rise in costs and a decline in per capita consumption is due to a number of reasons, including poor investment , stop government subsides , dumping policies , market Bolmottagat imported , the contribution of the merchant squandering of national capacity , weak base material for the growth of this sector , the security situation and the crisis of energy and others .
Despite all this research has shown that there are great investment opportunities in this very sector of the market size and absorptive capacity of his and the growth of per capita income and level of cul
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This research aims to determine the role of the quality of higher education in achieving organizational excellence at the universities of Baghdad and Al-Nahren, was based on research on the main hypothesis is:First:- There is correlation and between the quality of higher education dimensions (continuous improvement, measurement and analysis, the culture of the organization, optimal use of resources , customer satisfaction) and organizational excellence dimensions (strategic planning, focusing on the market and the customer, information and analysis, the effectiveness of operations, processes and resources), Second:- Second, there is the impact of relationship sig
... Show MoreThe objective of this study is to attempt to provide a quantitative analysis to the causes of unemployment in Iraq and its mechanisms of generation, as well as a review of the most important types of both visible and invisible unemployment, and an attempt to measure the disguised unemployment and analyze the causes. The problem of the research lies in the fact that the Iraqi Economy has been suffered for a long time although its characterized by abundant physical and natural resources, from the existence of the phenomenon of unemployment in the previous two types. Causing a lot of economic problems, represented by the great waste of resources and
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This research deals with the technical of opening text during the critical
study about the poem of Al- ssiyab which is named ( city with out rain)
We chose this poem also to make connection with the western critical
theories.
Our study aims to explain the act of opening texts and critics and its
methods and directions in modern Arabic poetry.
It also aims to show the differences in the point of view between critics
and poetries.
The research depends on dimension vision of selective, and descriptive.
This study measures the indicators of social and environmental performance of the contents of the administration's prepared reports on its social and environmental performance by comparing the actual performance with the indicators set within the standards of the Global Reports Initiative (GRI), In preparing this research, the researchers relied on studying the criteria of the Global Reporting Initiative, which aims to achieve a high level of performance disclosure under sustainability, In light of contemporary global trends towards achieving sustainable development and its disclosure and the orientations of economic institutions and units in different countries towards emphasizing the extent of commitment during practicing its a
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