Off-nucleus isotropic magnetic shielding (σiso(r)) and multi-points nucleus independent chemical shift (NICS(0-2 Å)) index were utilized to find the impacts of the isomerization of gas-phase furfuraldehyde (FD) on bonding and aromaticity of FD. Multidimensional (1D to 3D) grids of ghost atoms (bqs) were used as local magnetic probes to evaluate σiso(r) through gauge-including atomic orbitals (GIAO) at density functional theory (DFT) and B3LYP functional/6-311+G(d,p) basis set level of theory. 1D σiso(r) responses along each bond of FD were examined. Also, a σiso(r) 2D-scan was performed to obtain σiso(r) behavior at vertical heights of 0–1 Å above the FD plane in its cis, transition state (TS) and trans forms. New techniques for evaluating 2D σiso(r) cross-sections are also included. Our findings showed that bonds in cyclic and acyclic parts of FD are dissimilar. Unlike the C−O bond of furanyl, the C=O bond of the formyl group is magnetically different. C−C and C−H bonds in furanyl are found similar to those in aromatic rings. A unique σiso(r) trend was observed for the C2−C6 bond during FD isomerization. Based on NICS(0-2 Å) values, the degree of aromaticity follows the order of cis FD
Background: Strangles is a highly contagious equine respiratory disease caused by Streptococcus equi subsp. equi. It is a globally significant pathogen and one of the most common infectious agents in horses. In Iraq, no sequencing data on this pathogen are available, and only two molecular studies have been published to date. This study provides preliminary insights into strain diversity and provides a foundation for future large-scale investigations. Aim: This study aimed to investigate the molecular characteristics, identify SeM gene alleles, and perform a phylogenetic analysis of S. equi isolates from horses in Baghdad, Iraq. Methods: We analyzed 59 Streptococcus spp. isolates previously obtained from equine clinical sample
... Show MoreThe basic analytical formula for particle-hole state densities is derived based on the non-Equidistant Spacing Model (non-ESM) for the single-particle level density (s.p.l.d.) dependence on particle excitation energy u. Two methods are illustrated in this work, the first depends on Taylor series expansion of the s.p.l.d. about u, while the second uses direct analytical derivation of the state density formula. This treatment is applied for a system composing from one kind of fermions and for uncorrected physical system. The important corrections due to Pauli blocking was added to the present formula. Analytical comparisons with the standard formulae for ESM are made and it is shown that the solution reduces to earlier formulae providing m
... Show MoreThe present study aimed at shed light on the association between HLA-class I antigens (A, B and Cw) and brain tumours (meningioma and glioma) in the basis of their individual frequencies or two-locus association A total of 52 brain tumour patients were enrolled in this study, with an age range of 7-68 years. The patients were divided into two clinical groups; meningioma (20 cases) and glioma (22 cases), while the remaining 10 cases represented other types of brain tumour. Control samples included 47 Iraqi Arab apparently healthy blood volunteers, with an age range of 15-50 year. Three HLA antigens showed a significant increased frequency in total patients as compared to controls. They were B13 (34.6 vs. 6.5%), B40 (15.4 vs. 2.2%) and Cw3
... Show MoreBackground: Raoultella planticola is a developing pathogen that can infect both humans and animals. Raoultella spp. commonly colonize the gastrointestinal and upper respiratory systems. It usually causes pneumonia, bile tract infections, and bacteremia. Aim: In this study, the anticancer activity of an isolated brown pigment of a Raoultella planticola isolate was tested in vitro. Methods: The laboratory examination included culturing in brain-heart infusion broth, conducting biochemical tests, using the automatic VITEK2 Compact for bacterial isolate identification, performing the MTT assay to evaluate the cytotoxic effect on both the mammary cancer cell line (AMN3) and normal rat fibroblast (REF), and utilizing enzyme-linked i
... Show MoreDiagram of CFIA system: (A) Fe 3+ line; (B) SCN − line; (C) A.A carrier; (D) sample valve; (E) mixing/reaction coil quenched by A.A; (F) blue LED detector.
Background: Mobile phones are approximately widely used everywhere like in hospital wards, clinics and universities as well as biomedical laboratories. They have become very important tool in students’ life. In contrast, these tools carry many harmful bacteria which are responsible for infectious diseases in human because they serve as a reservoir for different pathogens. Current study was aimed to isolate bacteria from students’ mobile phones at the Institute of Medical Technology/Al-Mansour/The Middle Technical University, Baghdad, Iraq. Also, the study investigated microbial resistance to many antimicrobial agents as well as the appropriate remedial measures. Method: Four hundred and fifty swabs from mobile phones were collected from
... Show MoreIn this paper, fire resistance and residual capacity tests were carried out on encased pultruded glass fiber-reinforced polymer (GFRP) I-beams with high-strength concrete beams. The specimens were loaded concurrently under 25% of the ultimate load and fire exposure (an increase in temperature of 700 °C) for 70 min. Subsequently, the fire-damaged specimens were allowed to cool and then were loaded statically until failure to explore the residual behaviors. The effects of using shear connectors and web stiffeners on the residual behavior were investigated. Finite Element (FE) analysis was developed to simulate the encased pultruded GFRP I-beams under the effect of fire loading. The thermal analyses were performed using the general-pu
... Show MoreCopper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.
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The quadrupole moment of 14B exotic nucleus has been calculated using configuration mixing shell model with limiting number of orbital's in the model space. The core- polarization effects, are included through a microscopic theory which considers a particle-hole excitations from the core and the model space orbits into the higher orbits with 6ħω excitations using M3Y interaction. The simple harmonic oscillator potential is used to generate the single particle wave functions. Large basis no-core shell model with (0+2)ћω truncation is used for 14B nucleus. The effective charges for the protons and neutrons were calculated su |