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.
Synthesis ,characterization of new mono and twin compounds containing heterocyclic four member ring as, 1,3- diazetine by four steps. The first step; includes preparation of 2- amino thiazole derivatives [I]a-c via ring closure reaction between acetophenone derivatives with thiourea in I2, while the second step includes condensation reaction between 2-amino thaizole derivatives[I]a-c and p-methoxy benzaldehyde to produce Schiff bases[II]a-c. The third step includes neculophilic attach from imine group toacetyl chloride to give N- acetyl cross bonding[III]a-c.Finally ; the fourth step is completed by the reaction of N- acetyl deri
... Show MoreIn recent decades, drug modification is no longer unusual in the pharmaceutical world as living things are evolving in response to environmental changes. A non-steroidal anti-inflammatory drug (NSAID) such as aspirin is a common over-the-counter drug that can be purchased without medical prescription. Aspirin can inhibit the synthesis of prostaglandin by blocking the cyclooxygenase (COX) which contributes to its properties such as anti-inflammatory, antipyretic, antiplatelet and etc. It is also being considered as a chemopreventive agent due to its antithrombotic actions through the COX’s inhibition. However, the prolonged use of aspirin can cause heartburn, ulceration, and gastro-toxicity in children and adults. This review article hi
... Show MoreThe aim: To examine the efficiency of different concentrations of Dimethyl sulfoxide (DMSO) and glycerol as a cytoprotectants in protection of human sperms during cryopres¬ervation in this technique. Materials and methods: Thirty oligozoospermic semen samples were used in this study. Samples diagnosed according to WHO 2010 criteria. Sheep’s ovarian follicles obtained from local slaughterhouse and prepared by slicing the ovaries and evacuating the follicular fluid and oocyte. Each semen sample divided into six equal parts, and diluted 1:1 with cryosolution contains 5%, 10%, 15% DMSO or glycerol and injected within the emptied follicles. After freezing and thawing, the semen mixture aspired outside the follicles and sperm concentr
... Show MoreThis study identified the genus Coelastrella Chodat, 1922 which was isolated from a sediment sample taken from the Tigris river in Baghdad Governorate, Iraq. The alga was isolated and cultured in modified Chu 10 media and the morphological features of the isolated algae were observed in light microscopy (LM); it showed some characteristic features of this genus, such as its ellipsoidal or lemon- shaped cells, a visible pyrenoid and the chloroplast parietal. To ensure correct identification of the isolated alga, a molecular analysis using 18S rRNA gene and DNA sequencing revealed a match with C. terrestris (Reisigl) Hedewald & N. Hanagata 2002. This species is a new record in Iraq
... Show MoreSchiff bases of Ceftizoxime sodium were synthesized in an attempt to improve the antimicrobial spectrum of Ceftizoxime. Aminothiazole ring of Ceftizoxime is linked directly through an imino group to different aromatic aldehydes reacted by nucleophilic addition using trimethylamine (TEA), as a catalyst and refluxed in methanol. The antimicrobial activity was evaluated for such Schiff bases using disc diffusion method. Molecular docking was conducted on certain penicillin-binding proteins (PBPs) and carboxypeptidases using 1- click docking software. Schiff bases of Ceftizoxime were prepared with reasonable yields and their chemical structures were confirmed by spectral analysis (FTIR, 1H-NMR) and elemental microanalysis (CHNS). The antibacter
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A new series of bases of Schiff (H2-H4) derived from phthalic anhydrideweresynthesized. These Schiff bases were prepared by the reaction of different amines (tyrosine methyl ester, phenylalanine methyl ester, and isoniazid) with the phthalimide derived aldehyde with the aid of glacial acetic acid or triethylamine ascatalysts. All the synthesized compounds were characterized by (FT-IR and 1HNMR) analyses and were in vitro evaluated for their antimicrobial activity against six various kinds of microorganisms. All the synthesized compounds had been screened for their antimicrobial activity against two Gram-positive bacteria “Staph. Aureus, and Bacillus subtilis
... Show MoreA new ligand [N-(acetyl amino) thioxomethyl] valine was prepared from the reaction of acetyl iso thiocyanate with valine. The ligand was characterized by FT-IR, UV- vis and 1HNMR spectrum, The complexes with some metal ions (M +2 =Co,Ni,Cu,Zn,Cd,Hg) have been prepared and characterized. The structural diagnosis were established by IR,UV-Vis spectrum, flame atomic absorption spectroscopy conductivity and magnetic susceptibility ,the complexes showed tetrahedral geometry around the metal l.