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 title compound, [Ru3(μ3-NC6H4Br)2(CO)9], is a V-shaped triruthenium cluster, each side of the V being face-capped by a 4-bromophenylimide ligand. Each Ru atom is also ligated by three terminal carbonyl ligands. There are two molecules in the asymmetric unit with minor conformational differences.
In this article, a new efficient approach is presented to solve a type of partial differential equations, such (2+1)-dimensional differential equations non-linear, and nonhomogeneous. The procedure of the new approach is suggested to solve important types of differential equations and get accurate analytic solutions i.e., exact solutions. The effectiveness of the suggested approach based on its properties compared with other approaches has been used to solve this type of differential equations such as the Adomain decomposition method, homotopy perturbation method, homotopy analysis method, and variation iteration method. The advantage of the present method has been illustrated by some examples.
Abstract: Background: Staphylococcus aureus is Gram-positive bacteria that lives as a normal flora in living organisms but can be pathogenic to humans. Although a relatively unspectacular, nonmotile coccoid bacterium, S. aureus is a dangerous human pathogen in both community-acquired and nosocomial infections. Due to the increasing emergence of new strains of this antibiotic-resistant bacteria, it has become essential to approach different methods to control this pathogen. One of these methods is the antimicrobial photodynamic inactivation process using a low-level laser, in this paper, the Photodynamic effects of Rose Bengal and LLLL on the virulence factors of S.aureus were evaluated.
: Partial purification of phosphoenolpyruvate carboxykinase (PEPCK) from type 2 diabetic patients sera take place using some purification steps such as participation with ammonium sulphate (55-80%) and filtered through dialysis, then ion exchange chromatography by DEAE sepharose anion column, gel filtration chromatography by sephadex G-100 column. In ion exchange step, there are four peak are obtained, the highest enzyme activity obtained by (0.4 M Nacl) with purification fold (2.18), yield (44.3) of enzyme and specific activity (13.5) mg/ng, which obtained a single peak by gel filtration chromatography, the degree of purification (5.34) fold, yield of enzyme (20%) with specific activity (33.109mg/ng). The purified enzyme had an optimum tem
... Show MoreThe involvement of maxillofacial tissues in SARS‐CoV‐2 infections ranges from mild dysgeusia to life‐threatening tissue necrosis, as seen in SARS‐CoV‐2‐associated mucormycosis. Angiotensin‐converting enzyme 2 (ACE2) which functions as a receptor for SARS‐CoV‐2 was reported in the epithelial surfaces of the oral and nasal cavities; however, a complete understanding of the expression patterns in deep oral and maxillofacial tissues is still lacking.
The immunohistochemical expression of ACE2 was analyzed in 95 specimens from maxillofacial tissues and 10 specimens o
This study is carried out on patients with type 2 diabetes mellitus to assess the lipid profile, malondialdehyde and glutathione. Our study is concerned with 51 (Iraqi Arab females) patients of type 2 diabetes mellitus compared with 31 control subjects unified in age, sex and ethnic background. Lipid profile is measured by using commercially available kits, while the serum MDA and glutathione levels are measured by means of sandwich ELISA test using commercially available kits. Serum MDA is significantly higher (P<0.001) while glutathione is significantly lower (P<0.001) in type 2 diabetic patients when compared to the control. The normal levels of MDA (3.82 ± 0.77n mol/ml) and GSH (2.23 ± 0.54 µg/ml) recorded for the non-diabetic female
... Show MoreThe current study was carried out to investigate the correlation of gene expressions of ADA1 and ADA2 genes with the development of autoimmune thyroid disease (AITD) in a sample of Iraqi females. One hundred patients with AITD and 80 controls were included. Quantitative real time polymerase chain reaction (qRT–PCR) was utilized for investigation of ADA1 and ADA2 gene expression among patients and controls. The correlation of age and body mass index (BMI) with AITD occurrence comparing with controls was studied. Based on the results of this study, there is high expression level of ADA1 and ADA2 genes in patients compared with healthy controls; also, the gene expression fold (2-ΔΔCT) of ADA1 and ADA2 among AITD patients was recorded and a
... Show MoreType 2 diabetes mellitus (T2DM) is a chronic disorder that is associated with the imbalance of trace elements which are involved in many functions especially enzyme activities. Changes in the levels of serum elements probably can create some complications in type 2 diabetes mellitus. Previous experimental and clinical studies report that oxidative stress plays a major role in the pathogenesis and development of (T2DM). However, the exact mechanism of oxidative stress could contribute to and accelerate the development of (T2DM).
The aim of this study contained the following sections: firstly, to determine some biochemical parameters in subjects with type 2 diabetes mellitus (T2DM) like lipid peroxidation marker, malondialdeh
... Show MoreLet