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: EBV infection in tissue micro-environment is challenged by the precisely regulated survivaland apoptosis mechanisms. Abnormal bcl-2 proto-oncogene expression in colonic carcinomas allowsaccumulation and propagation of these genetically altered cells.Objective: To analyze the relevant concordance of BCL-2 gene , EBNA1 s and LMP-1-EBV expression inissues from a group of Iraqi patients with colonic adenocarcinomas.Patients and Methods: One hundred (100) tissue biopsies, belonged to (40) patients with colorectalcancers, (40) patients with benign colon tumors, and (20) apparently normal colorectal control tissues,were enrolled in this study. The detection of EBNA1 s and LMP-1-EBV as well as BCL-2 was done byimmunohistochemist
... Show MoreSchiff base (methyl 6-(2- (4-hydroxyphenyl) -2- (1-phenyl ethyl ideneamino) acetamido) -3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0] heptane-2-carboxylate)Co(II), Ni(II), Cu (II), Zn (II), and Hg(II)] ions were employed to make certain complexes. Metal analysis M percent, elemental chemical analysis (C.H.N.S), and other standard physico-chemical methods were used. Magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identified. Theoretical treatment of the generated complexes in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (ΔH˚f), binding energy (ΔEb), an
... Show MoreThe research aims to find ways to minimize the use of quantities of chemical fertilizers in agriculture in order to get to an environment that is free of contaminants. Magnetized water technology used in the experience of planting seeds of tomatoes Thomson type to obtain a higher efficiency to absorb fertilizer NRK in the protected environment of the period from February to June. Magnetized water system used locally made levels Gaues (4800,2500,1500) concentrations of 50 to 100% for each level and the rate of (4) replicates, and results indicated that the severity of the magnet (4800 Gaues) and a concentration of 50% gave the highest percentage of tomato fruit size and intensity ( 1500 Gaues) and a concentration of 100% did not give any inc
... Show MoreBackground: Multiple sclerosis is a chronic heterogeneous demyelinating axonal and inflammatory disease involving the Central Nervous System [CNS] white matter with a possibility of gray matter involvement in which the insulating covers of nerve cells in the brain and spinal cord are damaged. This damage disrupts the ability of parts of the nervous system to communicate, resulting in a wide range of signs and symptoms. Cerebral venous insufficiency theory was raised as a possible etiology for the disease at 2008 by Zamboni an Italian cardiothoracic surgeon. This theory was defeated by Multiple Sclerosis[ MS] researchers and scientists who thought that the disease is an autoimmune rather than vascular.
Obj
... Show MoreType 2 daibetes mellitus (T2DM) is a global concern boosted by both population growth and ageing, the majority of affected people are aged between (40- 59 year). The objective of this research was to estimate the impact of age and gender on glycaemic control parameters: Fasting blood glucose (FBC), glycated hemoglobin (HbA1C), insulin, insulin resistance (IR) and insulin sensitivity (IS), renal function parameters: urea, creatinine and oxidative stress parameters: total antioxidant capacity (TAC) and reactive oxygen species (ROS). Eighty-one random samples of T2DM patients (35 men and 46 women) were included in this study, their average age was 52.75±9.63 year. Current study found that FBG, HbA1C and IR were highly significant (P<0.01) inc
... Show MoreIn this paper, the solar surface magnetic flux transport has been simulated by solving the diffusion–advection equation utilizing numerical explicit and implicit methods in 2Dsurface. The simulation was used to study the effect of bipolar tilted angle on the solar flux distribution with time. The results show that the tilted angle controls the magnetic distribution location on the sun’s surface, especially if we know that the sun’s surface velocity distribution is a dependent location. Therefore, the tilted angle parameter has distribution influence.
New simple and sensitive spectrophotometric methods for the determination of paracetamol in aqueous medium were developed. The first method is based on coupling of paracetamol with p-amino-2-hydroxy sodium benzoate (AHB) in the presence of sodium periodate, as oxidizing agent, to form a brownish-orange compound which shows a λmax at 470 nm. The molar absorptivity (εmax) of the colored product was found to be (3371) l. mole1. cm-1 and Sandel’s index 0.0449 μg. cm-2. The method follows Beer’s law in the concentration range of 12.5-500.0 μg of paracetamol in a final volume of 25 ml (0.5-20.0) μg. ml-1 with relative standard deviation percent (RSD%) ranged between 0.26-4.71% and accuracy, expressed by recovery percent, 95-106% for five
... Show MoreABSTRACT : Diabetes mellitus stands for a set of metabolic diseases that if they are not managed, they can initiate threatening life problems. This study hypothesizes that insulin-like growth factor-1 level can be used as a biomarker for early diagnosing renal problems in patients with type 2 diabetic disease. This study included 30 recently identified type 2 diabetic patients with acute renal malfunction who had an entrance in National Diabetic Center,AL-Mustansiriyah University.They have beenin the Center from October 2018 up to end of April 2019. Their age range has been (40-62) years. Comprehensive clinical investigationhas beencompleted for each patient to discount other diabetic complications like cardiac, neurologic and eye complicat
... Show More