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: Osteoporosis (OP) is a systemic disease characterized by low bone mass and micro architectural deterioration of bone tissue, resulting in an increased risk of fractures and has touched rampant proportions. Osteocalcin, one of the osteoblast-specific proteins, showed that its functions as a hormone improves glucose metabolism and reduces fat mass ratio. This study is aimed to estimate the osteocalcin and glucose level in blood serum of osteoporotic postmenopausal Women with and without Type 2 Diabetes.Materials and methods: 60 postmenopausal women with osteoporosis divided into two groups depending on with or without T2DM, 30 patients for each. Serum samples of 30 healthy postmenopausal women were collected as control group. Ost
... Show MoreBackground: In advanced diabetes mellitus, serum levels of the most hormones are altered due to several interplaying mechanisms. Objective: To assess the relation of serum leptin and lipid profile in type 2 diabetic nephropathy. Patients and Method: Serum leptin levels and its relation to lipid profile were estimated in 62 patients with type 2 diabetic nephropathy attending the National Diabetes Center in Al- Mustansiriya University, and (26) healthy individuals considered as control group. The diabetic patients were classified into three groups, (24) pathients with normoalbuminuria (21) patients with microalbuminuria and (17) patients with macroalbuminuria. Fasting plasma glucose, serum creatinine, Hb A1c %, lipid profile (Total c
... Show MoreLying is considered a dangerous tendency among children if it has become a habit. It results in many social problems, such as child’s loss of confidence, lack of others’ respect to him, and his lack of respect to the desired values of the society, such as honesty and trust. Consequently, he will be led to a deviation when he becomes old; especially if the child’s socially unaccepted behavior has not been directed. The research, thus, aims to examine the causes of lying in the most important stage of children’s life; that is, between (4-6) years. Such an aim helps to know about the individual reasons of lying among males and females from teachers’ perspectives. To meet the objective of the study, a number of (128) children
... Show MoreBackground: Diabetic mellitus (DM) is a collection of metabolic disorder identified by hyperglycemia. The heterogeneous etiology includes defects either in insulin secretion, or in insulin action, or the both. In addition to the distraction in carbohydrate, fat and protein metabolism. Inflammatory reaction that caused by many pro-inflammatory cytokines play a central role in the pathogenicity of T2DM, these cytokines can enhance insulin resistance which led to impaired glucose homeostasis. Subjects: The study included 75 patients (38 males and 37 females) suffering from T2DM with age mean ± SE 52.30 ± 1.60, and 70 individuals as healthy controls (35 males and 35 females) with age mean ± SE 48.88 ± 0.64. Evaluation of immunological marke
... Show Moreيشهد المسرح الدولي قضايا مستجدة ومستحدثة مثل تعدد الفاعلين من الدول ومن غير الدول وتزايد مساحات نفوذهم وتأثيرهم ،ومن جانب اخر أثرت جائحة كورونا على البيئة والمناخ بشكل ملموس على جوانب عدة. فضلا عن ذلك تأثرت جميع المجتمعات البشرية بالإرهاب والهجمات الالكترونية وغيرها ومن بينها دول والمجتمع الدولي بإفراده مؤسسات وكيان اقتصادي وسياسي وقانوني وأمني وامتداد اثاره واسبابه الكثيرة والمتداخلة وما يثيره من خلق حا
... Show MoreFive derivatives of thiadiazole were prepared with aldehydes and alkyl halides, compoundA: 2-amino-5-thiol-1,3,4- thiadiazole, compound B :2-(o-hydroxybenzylidine)amino-5-thiol-1,3,4-thiadiazole, compoundC: 2(2-butan-lidine)amino-5-thiol-1,3,4-thiadiazole, compound E: 2- amino-5-(2-Propanylthio)-1,3,4-thiadiazol) and compound F:2(o-chlorobenzylamino)-5-(2-propanyl thio)-1,3,4 thiadiazol. All prepared compounds were diagnosed by (IR) and (UV) Spectroscopy. All of those compounds were screened for their anti-microbial activity in vitro. The results show that most of the compounds A, B, C exhibited moderate to good activity against Gram-positive bacteria and the same compound exhibit low to moderate activity on most gram-negative bacte
... Show MoreAbstract: Chalcones were used to synthesis series of 2-pyrazoline derivatives and evaluated their antimicrobial and anti-inflammatory activities (E)-1,3-diphenylprop-2-en-1-one (1-5) were synthesized by Claisen-Schmidt Condensation method through the reaction of acetophenone with five various para substituted benzaldehyde in presence of KOH, the reaction monitoring by TLC and the result intermediates were checked by melting point and FT-IR Various 2-Pyrazoline derivatives were prepared by one pot reaction that involved the refluxing of (E)-1,3-diphenylprop-2-en-1-one (1–5) and Hydrazine monohydrate in the presence of glacial acetic acid for 24 hours at a temperature of (45–50) °C fo
... Show MoreThe data presented in this paper are related to the research article entitled “Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)” (Conradie et al., 2018) [1]. This paper presents characterization and structural data of the 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligand (L2 ) (Tawfiq et al., 2014) [2] as well as seven dichloro(bis{2- [1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal (II) coordination compounds, [M(L2 )2Cl2], all containing the same ligand but coordinated to different metal ions. The data illustrate the shift in IR, UV/VIS, and NMR (for diamagnetic complexes) peaks wh
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