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
Diagram 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 MoreAromaticity reversals between the electronic ground (S0) and low-lying singlet (S1, S2) and triplet (T1, T2, T3) states of naphthalene and anthracene are investigated by calculating the respective off-nucleus isotropic magnetic shielding distributions using complete-active-space self-consistent field (CASSCF) wavefunctions involving gauge-including atomic orbitals (GIAOs). The shielding distributions around the aromatic S0, antiaromatic S1 (1Lb), and aromatic S2 (1La) states in naphthalene are found to resemble the outcomes of fusing together the respective S0, S1, and S2 shielding distributions of two benzene rings. In anthracene, 1La is lower in energy than 1Lb, and as a result, the S1 state becomes aromatic, and the S2 state becomes anti
... 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.
Our creator has honored human beings and granted them a noble place, the provisions of the Islamic system are designed to strengthen and consolidate this dignity and respect. Since women are human beings, they have their respect, status and dignity. There are some prophetic sayings concerning women that may be understood as contrary to this value, the value of dignity and respect for human beings. One example is the Hadith of a woman cutting off a man’s prayer if she passed in front of his prayer. The study examines this topic and presents answers for it.
In dealing with the subject, the study followed the descriptive, analytical and deductive approach of mentioning legislative texts, analyzing them and deducing
... Show MoreThe isomerization of n-hexane on platinum loaded acidic zeolite was studied at atmospheric pressure, H2/nC6 molar ratios of 1-4 and temperature range of 240-270ºC. The measured kinetic data were fitted to an equation based on the bifunctional mechanism and by using independently obtained dehydrogenation and adsorption data. The activation energies of protonation (ΔHpro) and the elementary isomerization step (Eact,iso) and as well as the corresponding preexponential factor were simultaneously determined. The observed values of both ΔHpro and Eact,iso are in agreement with the results of quantum-chemical calculations.
Background: Antibiotic resistance in Escherichia coli is a major concern for public health, as it reduces options to treat infections such at urinary tract infection (UTI). Green tea (Camellia sinensis) and other natural plant products have been of interest for their ability to modify antibiotic susceptibility of bacteria, a capacity largely attributed to bioactive polyphenols. Objective: The purpose of this work was to investigate in vitro the potential effect of green tea leaf ethanol extract on the antibiotic susceptibility of E. coli isolates. Materials and Methods: Green tea leaves was extracted using ethanol and re-dissolved 1% DMSO. Five concentrations of green tea leaves ethanol extract 0.60, 0.50, 0.30, 0.16 and 0
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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 |