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 present study aimed to assess the potential impact of serum concentration of undercarboxylated osteocalcin (the active form of osteocalcin) and fibroblast growth factor-23 on the incidence of cardiovascular diseases in type 2 diabetics with carotid artery calcification and the possible association with metabolic changes in relation to glucose and minerals homeostasis.
This study included 52 men with carotid artery calcification type 2 diabetes mellitus. These patients were categorized; as follows: group A includes 30 patients who had cardiovascular disease and group B includes 22 patients who had no cardiovascular disease. These groups were compared with 25 apparently healthy control (Group C).
It has been shown
... Show MoreBoth type 1 diabetes and type 2 diabetes have a genetic component, with over 60 chromosomal regions related to type 1 diabetes and over 200 connected with type 2 diabetes at significant genome-wide levels. Numerous single nucleotide polymorphisms in the RETN gene and genetic variables can account for up to 70% of the variations in circulating resistin levels. The RETN polymorphism has been linked in numerous studies to obesity, insulin sensitivity, type 2 diabetes, and cerebrovascular illness. Our objective is to compare this RETN gene 3ʹ-untranslated region polymorphism in type 1 diabetes and type 2 diabetes Iraqi patients. We choose 51 type 1 diabetes and 52 type 2 diabetes patients against 50 healthy subjects (control group) to investig
... Show MoreIn this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation
... Show MoreThere are many animal models for polycystic ovary (PCO); using exogenous testosterone enanthate is one of the methods of induction of these models. However, induction of insulin resistance should also be studied in the modeling technics. Therefore, the present study aims to investigate the expression of insulin receptor substrate (Irs)-2 mRNA in the liver tissue of rat PCO model. Nineteen Wistar rats were divided into three groups; (1) PCO modeling group (N =7) received daily 1.0 mg/100g testosterone enanthate solved in olive oil along with free access dextrose water 5%, (2) vehicle group (N =6), which handled like the PCO group, but did not receive testosterone enanthate, (3) control group (N =6) with standard care. Al
... Show MoreBackground: Lack of durability of the bond of the dental adhesive systems to tooth structure is one of the most important problems in tooth colored restorative work. This in vitro study was performed to evaluate the effect of 2% chlorhexidine gluconate(CHX) on dentin bond strength by using total etch adhesive system at twenty-four hours and three months of water storage. Material and methods:A flat dentin surface was prepared for forty sound human maxillary premolar teeth which were acid etched with 36% phosphoric acid gel after being divided randomly into four groups of ten teeth each according to storage time and CHX application, theCHX was applied for 60 seconds before adhesive application for groups I and III which were tested after twe
... Show MoreThe angiotensin converting enzyme (ACE) I\D gene polymorphism influences the blood ACE enzyme activity. Renoprotective effect of ACE inhibitors (ACEIs) varies among patients due to genetic variation, particularly in Renin-Angiotensin-Aldosterone System genes. This study investigates the genetic variations of ACE I\D and AGT1RA1166C gene polymorphisms in the antiproteinuric effect of ACEI therapy in type 2 diabetes mellitus (T2DM) patients. This is a cross-sectional study that included 76 T2DM patients who are ACEI users, divided into two groups: T2DM without diabetic kidney disease (DKD) included 31 patients, and T2DM with DKD included 45 patients. Urine samples were taken for measurement of urine albumin and creatinine, then calcul
... Show MoreIn the present work, the magnetic dipole and electric quadrupole moments for some sodium isotopes have been calculated using the shell model, considering the effect of the two-body effective interactions and the single-particle potentials. These isotopes are; 21Na (3/2+), 23Na (3/2+), 25Na (5/2+), 26Na (3+), 27Na (5/2+), 28Na (1+) and, 29Na (3/2+). The one-body transition density matrix elements (OBDM) have been calculated using the (USDA, USDB, HBUMSD and W) two-body effective interactions carried out in the sd-shell model space. The sd shell model space consists of the active 2s1/2, 1d5/2,
... Show MoreThis work aimed to study the effect of laser surface treatment on the mechanical characteristics and corrosion behaviour of grey cast iron type A159. Many technical applications used conventional surface treatment, but laser surface hardening has recently been used to enhance the surface properties of many alloys. The mechanical characteristics, including microstructure, microhardness, and wear resistance of A159 grey cast iron, were studied, in addition to corrosion behaviour. The experimental laser parameters in this work were 0.9, 1.2, and 1.5 KW power with continuous wave carbon dioxide lasers with scanning speeds of 10 and 12 mm/s were used. The results found that phase-transitional alterations in microstructure were influenced by lase
... Show MoreCoupling reaction of 2-amino benzoic acid with 8-hydroxy quinoline gave bidentate azo ligand. The prepared ligand has been identified by Microelemental Analysis,1HNMR,FT-IR and UV-Vis spectroscopic techniques. Treatment of the prepared ligand with the following metal ions (ZnII,CdII and HgII) in aqueous ethanol with a 1:2 M:L ratio and at optimum pH, yielded a series of neutral complexes of the general formula [M(L)2]. The prepared complexes have been characterized by using flame atomic absorption, (C.H.N) Analysis, FT-IR and UV-Vis spectroscopic methods as well as conductivity measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range
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