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
Azo derivative ligand[H3L] have been synthesized by the reaction of diazonium salt of p-amino benzoic acid with orcinol in(1:1)mole ratio. The bidente ligand was reacted with the metal ions MnII,FeIIandCrIIIin(2:1)mole ratio via reflux in ethanol using Et3N as a base to give complexes of the general formula: [ M(H2L)2(H2O)x]Cly The synthesized compounds were characterized by spectroscopic methods[ I.R , UV-Vis, A.A and H1 NMR]along with melting point, chloride content and conductivity measurements. The complexes were screend for their in vitro antibacterial activity against one strain of staphylococcus as Gram(+) positive and one strain of pseudomonas as Gram(-) Negative, using the agar diffusion technique.
The objective of study was determining the most prevalent Salmonella spp. and their antimicrobial susceptibility in broilers and laying chickens and their feed and drinking water in five chicken farms in Karbala, Iraq over the period from August to October 2020. A total of 289 samples, including 217 cloaca swabs, 46 water and 26 feed samples were collected. Salmonella spp. was identified firstly by routine diagnostic methods, followed by applying the API 20E kit, the Vitek2 system, and serology. There was significant differences in Salmonella prevalence among different types of samples, mainly cloaca swabs reported a high isolation rate (21.7%). In contrast, feed samples were completely free of contamination. The highest rate of isolation w
... Show MoreBackground: Enforcement of sustainable and green chemistry protocols has seen colossal surge in recent times, the development of an effective, eco-friendly, simple and novel methodologies towards the synthesis of valuable synthetic scaffolds and drug intermediates. Recent advances in technology have now a more efficient means of heating reactions that made microwave energy. Efforts to synthesize novel heterocyclic molecules of biological importance are in continuation. Microwave irradiation is well known to promote the synthesis of a variety of organic and inorganic compounds. The aim of current study was to conceivea mild base mediated preparation of novel Schiff base of 2-Acetylpheno with trimethoprim drug (H2TPBD) and its complexes w
... Show MoreThe research deals with financial and supplies support from the rulers and governors of the
Arab cities and Islamic regions to the poor of common people and the poor of their own . The
Islamic Arab community was characterized , since the prophet's era , with great humanistic
features that formed the cultural characteristic which organized individual's economic life .
The prophet , senior Muslims and the rich cared a lot about this side . There was a large
variation in the degrees of wealth and poverty in the Muslim Arab community as a heritage
from the pve – Islamic society where there is no concern about helping the needy and poor .
Thus , the research sheds light on the different forms of help offered by rulers a
The philosopher and social psychologist Erich Fromm (1900-1980), in his book "Escape from Freedom" highlighted the distinction between the "I" of the authoritarian personality and the "I" of the destructive personality based on their stance towards "the other." The former (the authoritarian self) relies on a submissive, enslaving formula, where the "I" is the master/dominator/controller/strong, while "the other" is the servant/submissive/controlled/weak, essential for perpetuating this formula. In contrast, the latter (the destructive self) relies on an annihilating, negating formula, where the "I" is existence/killer/destroyer/pe
... Show MoreIn this research, new Schiff base is derived from chitosan O-nitrobenzyldehyde and its complexes were synthesized. All compounds were characterized by FT-IR, UV-Visible, TGA, DTA, TG and molar conductivity with melting point. The results showed that Schiff base was coordinated via nitrogen atom azomethine with the center metal ions Co+2,Ni+2 and Cu+2 behaving monodentate ligand and forming complexes with molecular formula [M(L)Cl2H2O] The tetrahedral geometrical was suggested for all prepared complexes based on the characterization data for all techniques. +2,Cu+2, Ni+2M = Co
The discovery of novel therapeutic molecules is always difficult, and there are a variety of methodologies that use the most diverse and innovative medicinal chemistry approaches. One such approach is the deuteration technique: Deuteration is the process of substituting deuterium for hydrogen in a molecule. When compared to the drug molecule, its deuterated analogues may retain the features of the original molecule and, in some cases, improve its pharmacological activity, with fewer side effects and lower toxicity. Metronidazole is a commonly used antibiotic to treat anaerobic bacterial infections, protozoal and microaerophilic bacterial infections. Met
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1Center of Urban and Regional Planning, University of Baghdad, Iraq.
2Faculty of Computer Science and Mathematics, University of Kufa, Najaf, Iraq.
E-Mails: 1kareem.h@iurp.uobaghdad.edu.iq ,dr.amerkinani@iurp.uobaghdad.edu.iq , 2ahmedj.aljanaby@uokufa.edu.iq
The varied applications of polystyrene in various fields of life led to examining the cause of radiation influence on some rheological behavior of commercial Polystyrene (PS) solution in the chloroform (CHCl3) solvent. Polystyrene grains shape samples were irradiated using the radioactive element Cesium- 137 with (9 µci) activity for 10, 20, and 30 minutes. The viscosity of the polymer solution depends on the concentration and size (i.e. molecular weight) of the dissolved polymer. Experimental data showed that the radiation dose affected the value of viscosity (shear, relative, specific, and reduced). The viscosity value significantly reduced at 10 min radiation dose and when increasing the dose, the viscosity value increased
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