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 study included general survey of some districts of Iraq in order to determinate new distribution areas for 33 species of the genus salvia L. ,new collections obtained , new locations for many species recorded. Observed specimens in most Iraqi herbaria were studies and identified. ,the flowering period were also studied
The study included general survey of some districts of Iraq in order to determinate new distribution areas for 33 species of the genus salvia L. ,new collections obtained , new locations for many species recorded. Observed specimens in most Iraqi herbaria were studies and identified. ,the flowering period were also studied
The Nuclear structure of 110-116Cd isotopes was studied theoretically in the framework of the interacting boson model of IBM-l and IBM-2. The properties of the lowest mixed symmetry states such as the 1+, 2+ and 3+ levels produced by the IBM-2 model in the vibrational-limit U(5) of Cd - isotopes are studied in details. This analysis shows that the character of mixed symmetry of 2+ is shared between and states in 110-114Cd – isotopes, the large shar goes to s, while in isotope, the state is declared as a mixed symmetry state without sharing. This identification is confirmed by the percentage of F-spin contribution. The electromagnetic properties of E2 and Ml operators were investigated and the results were analyzed. Various
... Show MoreThe process of digital transformation is considered one of the most influential matters in circulation at the present time, as it seeks to integrate computer-based technologies into the public services provided by companies or institutions. To achieve digital transformation, basics and points must be established, while relying on a set of employee skills and involving customers in developing this process. Today, all governments are seeking electronic transformation by converting all public services into digital, where changes in cybersecurity must be taken into account, which constitutes a large part of the priorities of nations and companies. The vulnerability to cyberspace, the development of technologies and devices, and the use
... Show MoreThis study aimed to identify the degree of use computers in administrative functions (planning, organization, controlling, and evaluation) among school leaders and assistants in public education schools in Sharoorah governorate ، as well as to identify obstacles of use computers in administrative functions from the perspective of school leaders and assistants male and female in public schools during the academic year 1439-1440, the study sample (66) school leaders and assistants, males (58), a and females (44), , and to answer the questions of the study, the researchers developed a questionnaire consisting of (60) items, has been verified sincerity and persistence, and data analysis was used frequencies, percentages an
... Show MoreThe present research aims at identifying the effect of the cognitive discrepancy strategy on the fourth-stage students’ achievement in literature and texts. The researcher adopted the null hypothesis: there is no statistically significant difference at the level (0.05) between the average grades of the experimental group who study literature and texts following the discrepancies strategy, and those who follow the traditional method. A post-achievement test of (60) paragraphs was administered to (6) students as the study sample. The results showed that the experimental group who studied literature and texts with the strategy of cognitive achieved better than the control group who followed the traditional method in the post-achievement t
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تعد الانتخابات بمثابة الطريق المؤدي إلى الديمقراطية كونها النمط الأكثر شيوعاً لمشاركة المواطنين في الحياة السياسية للبلدان واختيار ممثليهم في المجالس التشريعية، حيث أن مطلب إجراء انتخابات حرة ونزيهة لم يعد مطلباً داخلياً فحسب بل مطلباً دولياً يصرّ المجتمع الدولي على الوفاء به وهذا يلقي على عاتق كل دولة أن تضع من الضمانات ما يكفل ممارسة هذه الانتخابات ب
... Show MoreThe research aims to identify the rates of hair loss during pregnancy and lactation and its relation to the rates get some elements motivator urged through the results of the continued failure to meet the need of daily assessments of these elements, which led to the continuation of Hair Loss
This research is interested in studying the constant and the variable within the signing reality in Iraqi Kurdistan region, and the researcher tries to tackle the importance of this topic within a search that serves the Kurdish culture, and contribute to its intellectual settlement, and introducing it to centers concerned with studying singing and music science in any civilized environment, whether inside or outside the territory of Kurdistan region. We see that this research which dealt with the topic (the constant and the variable in the Kurdish signing between the past and the present) deserves research and investigation for all its causes, being one of the academic necessities that contribute in identifying the historic artist
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