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.
Background: COVID-19 pandemic has influenced all life aspects; Dental staff, like other healthcare providers, may be exposed to COVID-19 as part of their work and its psychological impacts on healthcare workers should not be ignored
Objectives: To assess the anxiety, and fear from COVID-19 pandemic in dentists working in specialist dental centers: sample the Al-Resafa health directorate, and its relation between the anxiety, and COVID-19 fear with some of their demographic variables
Subjects and Methods: A cross-sectional study was conducted on 2nd Jan. to 14th Feb. 2021, by an electronic version of questionnaire through Google-form; the questionnaire was formed based on Mental-Health-American-Org
... Show MoreTo study the qualitative changes in testis tissue after carbon tetrachloride (CCl4) administration and to determine whether citric acid (CA) has a protective effect against testis damage induced by CCl4. This study compared two types of CA by measuring the histoarchitecture of the testis and serum levels of progesterone, estrogen and testosterone on mice. One of the most produced organic acid is citric acid. In this study, CA produced by microbial fermentation using Aspergillus Niger 5mg/kg and derived from citrus limon 400mg/kg (lemon). Mice were treated with daily intraperitoneal (i.p.) injection for seven successive days after randomly separated into six groups: (1) control, (2) CCl4 (0.02%), (3) limon citric acid (400 mg/kg), (4) CCl4 (
... Show MoreThe study was conducted to assess the attitude and awareness of a sample of people regarding the indiscriminate slaughter and its effects on health and the environment compared with slaughtering in a slaughterhouse. The sample consisted of 120 persons from six equal professional groups contacted with the butchery labour (livestock keeper, truck driver, butcher, veterinarian, shopkeeper and consumer). The age ranged 22-76 years old, mean 52±10 years, lived ≥ 5 years in the Baghdad city. The results showed that there is a preference for slaughtering inside the slaughterhouse due to the presence of veterinary examination, slaughtering and preparing meat in a healthy, easy-to-clean places, unlike the indiscriminate sla
... Show MoreThe research aims to shed light on the recent experience in the Iraqi business environment, which is the experience of the merger. To evaluate a recent experience in an important sector of the Iraqi business sectors, namely the industrial sector to enable decision-makers to review that experience to judge the extent of its success and address some of the lapses that experience that by measuring synergies can be judged on the success of the merger experience or not. The research community is the governmental industrial sector. The research sample included six cases of merger (14) companies before the merger. The Holt method was used to predict the net sales and total cost values before the merger as if it were not merged. Th
... Show MoreFormed leadership skills and organizational trust Based on intellectual that underpinned the current research, as represented leadership skills variable interpretative represented in organizational trust-response variable.
The research aims to test the relationship and the impact of leadership skills dimensions in organizational trust dimensions for the purpose of achieving its objectives were formulated hypotheses main relate to test the effect and the relationship between the variables of research for the purpose of testing those hypotheses applied research on a sample of heads of departments and officials of the people at the center of the Ministry of Higher Education and Scientific Research, where th
... Show MoreThe Na-alginate bead is commonly used in biotechnology fields such as adsorption due to ion exchange between Ca and Na with elements. Scanning electron microscopy (SEM-EDX) has proven to be a comparative method in the detections of these adsorbed elements, but the un-flat forming area of beads that can introduce impossible of the detection of element adsorbed. In contrast, X-ray fluorescence (XRF) documents analysis of elements, direct examination, which may analysis the adsorbents of elements. Here, this Study evaluated the possibility by using XRF for the direct analysis for examples of Cd and Ag in a bench stand. This Study compared this to commonly use
... Show MoreUrban planning task and the control of constructional planning and urban management for cities considers the main tasks that the government takes care off. The paper discusses the concept of power from historical view of ancient Islamic cities to discover the strategies of urban management that the Islamic city adopt and to employ it in contemporary cities ,the more problems that modern cities suffer from which appears through poorness of urban context ,belongs to the loss of balance exists between the different faces of power that takes the tasks of urban management .therefore enhancement of urban environment is being through re-back that balance in administrative structures that make the cities go ahead . So the attention has b
... Show MoreGeodiversity is the variety within abiotic natural elements that include: rocks, minerals, landforms, soil types, and water resources. Recently ecologists and naturalists recognized that there is close relationship between geodiversity and ecosystems. Huwaiza marsh is located south eastern Iraq within Lower Mesopotamian plain. The main rock bed units which crop out north east of the studied area comprises many types of rocks: conglomerate, sandstone, mudstone, siltstone and claystone belong to Bai Hassan, Mukdadiya and Injana Formations. The general elevation of the area ranges around 5 meters (a. s. l.) near the marsh and increase northeast to more than 100 meters (a. s. l.) and the Land forms are: cuesta, oxbow lakes
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