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: Obesity is an evolving major health problem in both developed and developing countries. Traditional obesity indices as body mass index, waist circumference, waist-hip-ratio are well known measures to identify obese subjects, however, neck circumference as an index of upper-body obesity was found to be a simple and time-saving screening measure that can be used to identify obesity and the likelihood of developing metabolic syndrome in type 2 diabetic patients.
Aim: to investigate the relationship of neck circumference (NC) to obesity and metabolic syndrome in Iraqi subjects with type 2 diabetes.
Methods: The study group included 90 type 2 diabetic subjects (48 men and 42 women) aged 30-68 years. The subjects were those w
Background: Several studies suggested that skeletal system is adversely affected by diabetes and is associated with increased risk of osteoporosis and fragility fractures
Objectives: The study was a case-control study that designed to assess the level of bone turnover markers (BTMs) among patients with type 2 diabetes mellitus (T2DM) and to investigate the effect of body weight and diabetic control on the level of bone turnover
Type of the study: Cross- sectional study.
Methods: The present study included 100 postmenopausal women with type 2 diabetes mellitus. Sixty-six non-diabetic postmenopausal women were enrolled as a control. Fasting b
... Show MoreBackground: Chronic hyperglycemia causes diabetic nephropathy(DN), which is a typical microvascular complication of type 2 diabetes mellitus. The pathogenesis of DN is not fully understanding. The inflammation may possess a significant role in the progression of DN in diabetic patients. Method: The study accomplished at teaching laboratories of medical city, Baghdad, Iraq. It was included 50uncontrolled diabetic type 2 patients with nephropathy, age range (40-78) years and 42 controlled diabetics type 2 without nephropathy, age range (35 - 52) years as a control group. The participants divided in to two groups according to HbA1c measurement which is described as follows: < 7.5% of HbA1c describes controlled diabetes, and > 9% of HbA1c
... Show MoreThe importance of research lies in the school administration and that the school is the main cell of the educational system and its ultimate goal, and therefore modern education requires the presence of sophisticated leaders represented in educational administration at various levels. Administrative leaderships and the two researchers' belief that the institution’s ability and success or failure depend on a special type of leader who is highly effective and efficient, directing workers ’behavior towards creativity and achievement in order to achieve the goals of the institution in serving the educational bodies, increasing the effectiveness of leadership and developing the creative behavior of secondary school principals in
... Show MoreTetradentate complexes type [M (HL) 2] were prepared from the reaction of 2-hydroxy -1, 2-diphynel-ethanone oxime [H2L] and KOH with ( Mn II, Fe II, Co II, Ni II , Cu II and Hg II ), in methanol with (2:1) metal: ligand ratio. The general formula for Cu II and Mn II complexes are [M (HL) 2 Cl.H2O] K, for Co II [Co (HL) 2. H2O] and [M (HL) 2] for the rest of complexes. All compounds were characterised by spectroscopic methods, I.R, U.V-Vis, H.P.L.C, atomic absorption and conductivity measurements chloride content. From the data of these measurements, the proposed molecular structures for Fe II and Hg II complexes are tetrahedrals, while Mn II and Cu II complexes are octahedrals, Ni II complex adopting square planar structure and the complex
... Show MoreAbstract:The optimum design of the magnetic deflector with the lowest values of the radial and spiral distortion aberration coefficients was computed. The optimized calculations were made using three models, Glaser bell-shaped, Grivet-lenz and exponential models. By using the optimum axial field distribution, the pole pieces shape which gave rise to those field distributions was found by using the reconstruction method. The calculations show that the results of the three models coincide at the lower values of the excitation parameter. In general the Glaser- bell shaped model gives the optimum results at the whole range of the excitation parameter under investigation.The negative values of the spiral distortion aberration coefficient appears
... Show MoreSeveral new derivatives of 1, 2, 4-triazoles linked to phthalimide moiety were synthesized through following multisteps. The first step involved preparation of 2, 2-diphthalimidyl ethanoic acid [2] via reaction of two moles of phthalimide with dichloroacetic acid. Treatment of the resulted imide with ethanol in the second step afforded 2, 2-diphthalimidyl ester [3] which inturn was introduced in reaction with hydrazine hydrate in the third step, producing the corresponding hydrazide derivative [4]. The synthesized hydazide was introduced in different synthetic paths including treatment with carbon disulfide in alkaline solution then with hydrazine hydrate to afford the new 1, 2, 4-triazole [10]. Reaction of compound [10] with different alde
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