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.
An integrated lithofacies and mineralogical assemblage was used to describe a depositional model and sequence stratigraphic framework of the Maastrichtian–Danian succession in the Western Desert of Iraq and eastern Jordan. Fifteen lithofacies types were grouped into three associations recognized in a distally steepened ramp characterized by an apparent, distinct increase in a gradient paleobathymetric deepening westward. The clay and nonclay minerals are dominated by smectite and palygorskite, with trace amounts of kaolinite, sepiolite, illite and chlorite. Meanwhile, quartz, calcite, dolomite, opal CT (Cristobalite - Tridymite), and apatite are the main nonclay minerals. The widely dominated smectite in the Western Phosphatic Basin of Ir
... Show MoreThe general budget is usually linked to the role of the state in public life and economic activity, whether this role is neutral or interventionist and thus reflects the general objectives that the state seeks to achieve.
for importance of the public budget in clarifying the image of the political state philosophy and its objectives it seeks to achieve on the one hand and clarifying the degree and rank it occupies in the ladder of development among the other countries. This study is intended to highlight the concepts of the general budget and how its concept has evolved since the Middle Ages. Of the importance of the general budget in Iraq was not based on scientific and objective and then the study
... Show MoreGoal of research is to investigate the impact of the use of effective learning model in the collection of the fourth grade students/Department of physics in the material educational methods and the development of critical thinking .to teach this goal has been formulated hypothesis cefereeten zero subsidiary of the second hypothesis .To investigate the research hypothesis were selected sample of fourth-grade students of the department of physics at the univers
... Show MoreIn this research want to make analysis for some indicators and it's classifications that related with the teaching process and the scientific level for graduate studies in the university by using analysis of variance for ranked data for repeated measurements instead of the ordinary analysis of variance . We reach many conclusions for the
important classifications for each indicator that has affected on the teaching process. &nb
... Show MoreFind goal to detect educational and technical staffing of style fiction in book reading school materials so determine the current research on the specific book reading in fourth grade of primary for the academic year 2014 issued by the Ministry of Education / Republic Iraq stories. Come in the importance of research to draw attention to the best of these stories and strengthened, and the negative deny it and claim his deportation in order to protect the thought of the learner, and the study may contribute to the development of some frameworks to write a story appropriate for elementary school. This McCann within the first chapter The second chapter included the theoretical framework has been contained on two main sections included the co
... Show MoreThis research discusses the logic of the balance of power in the field of International Relations. It focuses on the structural-systemic version of the theory because of its centrality to the realist research program within the field. The paper examines the conventional wisdom, which argues that balances of power, in a self-help system, will form regardless of the state’s motives (or intentions); It emerges as an unintended recurring consequence of the interaction of units in anarchy, which primarily seeks superior, not an equal power. This logic assumes that hegemony does not form (or fail) in a multi-state system, because its threats (actual or perceived) to the system instill fear and provoke counterbalancing behavior by other state
... Show MoreThis article is devoted to the stylistic and educational characteristics of the language of Russian diplomacy. The article describes the stylistic and educational aspect of the appearance of the Russian protocol, its relation to universal diplomacy, the relationship between the diplomatic language and the business sub-style. Here the semantic features of the diplomatic vocabulary are determined and the factors influencing its formation and the emergence of new terms in the language of Russian diplomacy are considered. The article also examines the national and cultural identity of the language of Russian diplomacy, provides rules for drafting diplomatic documents and conducting negotiations, defines the concept of a document as a whole, giv
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I have written my most important findings in my research are as follows:
The book forty nuclear is one of the writings of the nuclear imam "God's mercy" in which he had collected ahaadeeth from several different sections and diverse, has been described by scientists as the orbit of Islam are all valid conversations.
the duty to pay attention to the Sunnah of the Prophet from the linguistic point of view because it is very rich news and constructional evidence in all sections contained the forty nuclear talks on the news sentences in (30) places divided between the news request, as stated in (13)
home and primary news in (14) home and the news denial in (3) c
... Show MoreThis research aims to study a range of yet and future variables that can affect human resources in Iraq and public organizations that influence the size of each, and the extent of its contribution to the development of human resources through the National Investment Commission of Baghdad. The identified research problem in a set of questions was the most important, what are the variables that help in the development of human resources to the Investment Commission of Baghdad theme of the search, in order to achieve the goal of research and answer questions about the problem, applied research on both the research community's (55) individual executives and employees.
Researcher has identified a r
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