Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.
A new series of N-acyl hydrazones (4a-g) derived from indole-3-propionic acid (IPA) were synthesized. These N-acyl hydrazones were prepared by the reaction of 3-(1H-indol-3-yl) propane hydrazide and aldehyde in the existence of glacial acetic acid as a catalyst. 1HNMR and FT-IR analyses were used to identify the synthesized compounds and they were in vitro evaluated as antibacterial agents against six different types of microorganisms by using well diffusion method. All the tested N-acyl hydrazones (4a-g) displayed moderate activity against the Gram-negative E.coli, comparable to that of Amoxicillin. Some of the tested N-acyl hydrazones also exhibited intermediate activity ag
... Show MoreBased on collections made during March to September 2012. A totals of 58 species belong to 33 genera were identified from extra north to extra south of Erbil governorate, among them 30 species are registered as a new record to flora of Iraq. Most attention was paid to the most common and abundant lichens that present almost in most locations, which were Collema cristatum, Diploschistes scruposus, Lecanora dispersa, Lecanora murales, Pertusaria flavicunda, Placidium lacinulatum, Thelomma californicum and Verrucaria Maura.
Five new ostracod species belonging to the subfamily Trachyleberidinae have been described. They are Paragrenocythere monilis and Peloriops levisulcata from the Maastrichtian of Iraq; Oertliella petraensis from the early Palaeocene (middle – late Danian) of Jordan; Reticulina syriaensis from the Palaeocene of Syria and Reticulina ninurta from the middle – late Eocene of Iraq.
The research aims to find out the impact of wages and benefits systems on the performance of employees, which included the research community on a sample of employees in the company, and the sample consisted of (50) employees and an employee, A questionnaire composed as prepared (23) paragraph, use the promised statistically methods in data collected by the questionnaire analysis. The research reached a number of results, the most prominent of which were: There is a correlation between wage systems, benefits and performance of employees, and the presence of the impact of the systems of wages and benefits to the performance of employees. The research was presented a set of recommendations including: increasing the effectiveness of
... Show Moren this study new derivatives of Schiff bases (5-10) were synthesized from the new starting material 1 . Which has been synthesized by the reaction of (1 mol.) of dichloroacetic acid with two moles of morpholine, in the presence of potassium hydroxide, Ester derivatives 2 and 3 were synthesized by the reaction of 1 with methanol or ethanol respectively in the presence of sulphuric acid as catalyst . Compound 2 was also prepared from dimethylsulphate with high yield , 2 and 3 was used to synthesized 2,2-dimorpholinylacetohydrazide 4 via reaction with NH2NH2.H2O 80% .Imines (5-10) were synthesized via the reaction of 4 with appropriate aromatic aldehydes in the presence of G.A.A as a catalyst . Derivatives compounds (1-10) were identifie
... Show MoreIn the 1970s, the world knew the long-tailed nesokia Nesokia bunnii (Khajuria, 1981) (Rodentia, Muridae) from the Mesopotamian marshes of Garden of Eden in Southern Iraq. This distinct rodent was known from only five voucher specimens collected at the confluence of Tigris and Euphrates Rivers in southern Iraq while its occurrence in Southwestern Iran had
never been reported. In the 1990s, a large extent of its natural habitat was catastrophically desiccated and the animal was last seen in the 1970s. Since then, the status of this elusive rodent was shrouded in mystery. In 2007, an extraordinary photograph of a carcass of this species came to the light from Hawizeh Marsh which was interpreted as concrete evidence of the species’ pers
New chalcones of -{ - - - y - - hi di z e- -y he y - - e e- - e- - - substituted phenyl have been prepared from condensation of a new of 4-[5-(4`-tolyl)1,3,4-thiadiazole-2-yl] benzaldehyde (which is synthesized by the reaction of 2- amino-5- (4`-tolyl) -1,3,4-thiadiazole and benzaldehyde) with 3- or 4- substituted acetophenones in alkaline medium. The physical, CHNS analysis and spectral data of the synthesized compounds were determined. The biological activity evaluated of new compounds showed that many of these compounds possess antiba
... Show MoreTwo ligand ortho-amino phenyl thio benzyl (L1) and 1,3 bis (ortho - amino phenyl thio ) acetone (L2) and their complexes have been prepared and characterized . The L1 ligand is lossing phenyl group on complexcation and forming 1,2 bis (ortho - amino phenyl thio ) ethane L3 and this tetrahedrally coordinated to the metal ion ( M+2 = Ni , Cu , Cd ) and octahedrally coordinated with mercury and cobalt ions , while the ligand L2 is behave as tridentate ligand forming octahedrally around chrome metal ion . Structural , diagnosis were established by i.r , Uv- visible , conductivity elemental analysis and (mass spectra , H nmr spectra for( L1 , L2 ) .