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: Diabetes mellitus is a well
known metabolic and vascular illness associated
with high incidence of bacterial urinary tract
infections especially in diabetic complications
including both micro and macro-vascular types.
Objective: To study the incidence of bacterial
urinary tract infections in type 2 diabetic
patients, the type of micro-organism responsible
in relation to age, sex of patients, duration of the
disease & related micro & macrovascular
diabetic complications.
Methods: A prospective study of the diabetic
patients including 40 males with mean age of
54(±9) years and 50 females, mean age of 51(±7)
years and duration of the and sex matched
controls (27 males and 33
Background Many antidiabetic medications with distinct modes of action are available, The sodium glucose cotransporter-2 (SGLT-2) inhibitors are among the most recent oral antihyperglycemic medications. The American Diabetes Association recommends metformin, a biguanide medication, as the first option for oral control of type 2 diabetes because it has demonstrated promise in this regard. Aim of the study To evaluate and compare the effects of metformin and SGLT-2 inhibitors on general urine parameters in T2DM patients from Iraq. Method a prospective cohort study where 101 adult patients of both sexes aged under 70 years and newly diagnosed with T2DM, patients were divided into two groups, Metformin group (n=52), where metformin was p
... Show MoreSARS-CoV-2 stands for severe acute respiratory syndrome coronavirus 2 which is the causative agent of spreading coronavirus disease 2019 that is known as COVID-19 pandemic, the disease leads to severe acute respiratory illness. Matrix metalloproteinases- 9 (MMP-9) plays several important physiological functions. This enzyme could also be implicated in the "cytokine storm" in some way, which may represent one of the possible scianrios during coronavirus infection, in addition to its role in the mechanism of lung fibrosis on molecular basis.. The tissue inhibitors of metalloproteinase (TIMPs) are well characterized for controlling the activity of MMPs in extracellular matrix remodeling. They also considered as signaling molecules anal
... Show MoreA high Tc superconductor with a nominal composition
(Bi1-xPbx)2(Sr1-yBay)2Ca2Cu3O10+δ for (0 £ x £ 0.5) and (0 £ y £ 0.5) was prepared by
a solid state reaction method. The effect of the substitution of Pb for Bi and Ba for Sr and
quenching temperature on the superconductivity has been investigated to obtain the
optimum conditions for the formation and stabilization of the high Tc phase (2223).
The results showed that the optimum sintering temperature for the pure composition is
equal to 875°C and the sintering time is equal to 240h with heating and cooling rate of
60°C/h . Our results indicated that a small amount of (Ba = 0.1) could raise the transition
temperature (Tc), but enhancing Ba to 0.4 has raised
SARS-CoV-2 stands for severe acute respiratory syndrome coronavirus 2 which is the causative agent of spreading coronavirus disease 2019 that is known as COVID-19 pandemic, the disease leads to severe acute respiratory illness. Matrix metalloproteinases- 9 (MMP-9) plays several important physiological functions. This enzyme could also be implicated in the "cytokine storm" in some way, which may represent one of the possible scianrios during coronavirus infection, in addition to its role in the mechanism of lung fibrosis on molecular basis.. The tissue inhibitors of metalloproteinase (TIMPs) are well characterized for controlling the activity of MMPs in extracellular matrix remodeling. They also considered as signaling molecules anal
... Show MoreThe research aims to shed light on the impact of the application of the electronic services system on electronic banking activities in a sample of Iraqi banks, as investment in technology is the most important factor for the success and future growth of administrative companies in general, and banking in particular, as global economic developments in the field of Technology has led the majority of banking sectors in the world to undergo deep reforms and radical changes in the entity of their systems and mechanisms to confront competition and keep pace with economic changes, as the concept of banking services and its diversity changed with it, especially since persistence in the traditional approach no longer gi
... Show MoreType 2 diabetes mellitus (T2DM) became the most prevalent health problem. Almost half of the world's people are ignorant that have diabetes. Menopause occurs as an important alteration in women through which take place the change in sex hormones, distribution in fat،s body, and metabolism, altogether which participate in the metabolism disease such as type 2 diabetes mellitus. Several studies have appeared the association between the TCF7L2 gene and different diseases like type 2 diabetes mellitus (T2DM). This study aimed to detect the relation of the genetic variation polymorphism for the TCF7L2 gene (rs12255372 G/T) in Iraqi women menopausal with T2DM. The outcomes indicated the increased levels of biochemical characteristics including H
... Show MoreThe problem of finding the cyclic decomposition (c.d.) for the groups ), where prime upper than 9 is determined in this work. Also, we compute the Artin characters (A.ch.) and Artin indicator (A.ind.) for the same groups, we obtain that after computing the conjugacy classes, cyclic subgroups, the ordinary character table (o.ch.ta.) and the rational valued character table for each group.
Interface bonding between asphalt layers has been a topic of international investigation over the last thirty years. In this condition, a number of researchers have made their own techniques and used them to examine the characteristics of pavement interfaces. It is obvious that test findings won't always be comparable to the lack of a globally standard methodology for interface bonding. Also, several kinds of research have shown that factors like temperature, loading conditions, materials, and others have an impact on surface qualities. This study aims to solve this problem by thoroughly investigating interface bond testing that might serve as a basis for a uniform strategy. First, a general explanation of how the bonding strength
... Show MoreInterface bonding between asphalt layers has been a topic of international investigation over the last thirty years. In this condition, a number of researchers have made their own techniques and used them to examine the characteristics of pavement interfaces. It is obvious that test findings won't always be comparable to the lack of a globally standard methodology for interface bonding. Also, several kinds of research have shown that factors like temperature, loading conditions, materials, and others have an impact on surface qualities. This study aims to solve this problem by thoroughly investigating interface bond testing that might serve as a basis for a uniform strategy. First, a general explanation of how
... Show More