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Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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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.

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Publication Date
Mon Mar 11 2019
Journal Name
Baghdad Science Journal
Synthesis and Antimicrobial Schreening of New 4,5,6,7-Tatra Hydro Benzo Thiophene Derivatives
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A group of derivatives for compounds 2-Amino-3-carboxy-4,5,6,7-tetra hydrobenz -othiophene bearing different heterocyclic moieties such as Schiff bases. B-Lactum, 4-thiazolidinone.1,3-oxazepan. The newly synthesized derivatives have been supported by spectral data FT-IR, H1-NMR. All the synthesized compounds were screened for their antimicrobial activities against gram-positive and gram-negative bacteria as reference.

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Publication Date
Wed Dec 30 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Preliminary Anti-inflammatory Evaluation of New Fenoprofen Hydrazone Derivatives
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New hydrazone derivatives of Fenoprofen were synthesized and evaluated for their anti-inflammatory activity by means of egg white induced paw edema method. All the synthesized target compounds were characterized by FT-IR spectroscopy, 1HNMR analysis and by measure of their physical properties. The synthesis of the target compounds(H1-H4) was accomplished by multistep reaction procedures. The synthesized target compounds were show activity in reducing paw edema thickness and their anti-inflammatory effect was comparable to that of the standard (Fenoprofen) except for compound H3 which show anti-inflammatory activity higher than Fenoprofen.

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Publication Date
Wed Apr 19 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis of New Asymmetrical Pyromellitdiimide and Their Amic Acids Containing Heterocyclic Unit
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This work involves the synthesis and characterization of  asymmetrical  pyromellitdiimide derivatives [VII]a-f  by four sequences steps reaction . One mole of pyromellitic dianhydride was reacted with one mole of various primary aromatic amines [2aminothiazole , 2-aminobenzothiazole , 5-(4-amino phenyl)-1,3,4-oxadiazole-2-thiol , 4-nitro aniline , 4-chloro aniline , 4-toludine] in excess of dry acetone to produce six compounds (Nsubstituted-pyromellitamic monoacid) [IV]a-f . These new compounds [IV]a-f  were converted to the  corresponding N- substituted- pyromellitmonoimide [V]a-f  when heating then at (8090) 0C in sodium acetate-acetic anhydride system .The compounds [V]d-f were allowed to react with one m

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Publication Date
Tue Nov 01 2022
Journal Name
Reports Of Biochemistry And Molecular Biology
Comparative Study of New Biomarkers in Iraqi DM2 with and without Complications
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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of New Coumarin and 2-quinolone Derivatives with Expected Biological Activities
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A series of new coumarin and N-amino-2-quinolone derivatives have been synthesized. The reaction of coumarin (1) with excess of  Hydrazine hydrate 98% yielded 1-amino-2-quinolone (2), Compound (2) was reacted with different Sulfonyl chloride to yield Sulfonamides [ N-(2-oxoquinolin-1(2H)-yl) methane sulfonamide (3), N-(2-oxoquinolin-1(2H)-yl) Benzene sulfonamide (4) and 4-methyl-N-(2-oxoquinolin-1(2H)-yl) benzene sulfonamide (5) ], while  reaction of  2-(4-methyl-2-oxo-2H-chromen-7-yloxy) acetic acid (8) with different amines yielded compounds [  2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-N-(2-oxoquinolin-1(2H)-yl) acetamide (9) and N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-methyl-2-oxo-2H-chromen-7-yloxy)acetamide (10) ] th

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Synthesis and Study Antibacterial Activity of Some New Polymers Containing Maleimide Group
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Abstract<p>By condensation of benzaldehyde with thiourea in absolute ethanol in the presence of glacial acetic acid as a catalyst, the Schiff base(1-benzylidenethiourea)[I] was synthesized by synthesis of 4-(3-benzylidenethioureido)-4-thioxobut-2-enoic acid compound[II] by reaction of maleic anhydride with schiff base [I] in DMF. When treating compound [II] with ammonium persulfate (NH4)2S2O8 (APS) as an ethanol initiator to obtain polymer [III], compound [III] reacted to polymer [IV] with SOCl2 in benzene. Sulfamethizole, celecoxib, salbutamol, 4-aminoantipyrine to yield polymers [V-VIII], compound [IV] reaction with different drugs. Spectral evidence established the structure of synthesized co</p> ... Show More
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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
New and Existing Approaches Reviewing of Big Data Analysis with Hadoop Tools
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Everybody is connected with social media like (Facebook, Twitter, LinkedIn, Instagram…etc.) that generate a large quantity of data and which traditional applications are inadequate to process. Social media are regarded as an important platform for sharing information, opinion, and knowledge of many subscribers. These basic media attribute Big data also to many issues, such as data collection, storage, moving, updating, reviewing, posting, scanning, visualization, Data protection, etc. To deal with all these problems, this is a need for an adequate system that not just prepares the details, but also provides meaningful analysis to take advantage of the difficult situations, relevant to business, proper decision, Health, social media, sc

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Publication Date
Sun Sep 01 2019
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Antimicrobial Activity Study of Some New Substituted Benzoxazole Derivatives
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This research included the preparation of 2-mercaptobenzoxazole (N1) by the reaction of ortho-aminophenol with carbon disulfide in an alcoholic potassium hydroxide solution. The 2-mercapto benzoxazole (N1) was then treated with hydrazine to obtain the 2-hydrazino benzoxazole (N2). A number of hydrazones (N3-N5) were prepared through the reaction of N2 with different benzaldehydes. The compound (N6) was also prepared whereby the ring closing of hydrazone (N3) using chloroacetylchloride, while the compound (N7) was prepared by treating 2-hydrazino benzoxazole with acetylacetone. When the compound (N1) was treated with formaldehyde, it afforded the compound (N8). Also, the N9 was obtained from the reaction of N1 with chloroacetic acid in th

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Publication Date
Tue Jan 09 2024
Journal Name
Wasit Journal Of Sports Sciences
A Comparative Analytical Study of Some Biomechanical Variables and Their Relationship to The Accuracy of The Performance of The Shooting Skill of Jumping High in The Weak and Strong Foot the Players for Youth Handball
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The research aims to identify the most important variables affecting shooting from jumping high and compare them for the two foot the weak and strong, where the researchers adopted the descriptive method, and the sample was chosen by the intentional method, which consists of (4) players from the Iraqi Sports Army Club, where these variables were studied and their impact on The accuracy of aiming at the two men, and the researchers concluded that most of the players have more accuracy in aiming at the strong leg than at the weak leg, which leads to the loss of many real opportunities during the match because of the players changing the situation or wasting the available opportunity when the position of correction is an opportunity for the w

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Publication Date
Mon Jul 14 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Establishment of the possible association between the presence of Helicobacter pylori in the saliva and gastric biopsy by using polymerase chain reaction technique in association with oral manifestation of peptic ulcer disease
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Background: Helicobacter pylori are important gastrointestinal pathogen associated with gastritis, peptic ulcers, and an increased risk of gastric carcinoma. There are several popular methods for detection of H. pylori (invasive and non-invasive methods) each having its own advantages, disadvantages, and limitations, and by using PCR technique the ability to detect H. pylori in saliva samples offers a potential for an alternative test for detection of this microorganism. Materials and methods: The study sample consists of fifty participants of both genders, who undergo Oesophageo-gastrodudenoscopy at the Gastroenterology Department of Al-Kindy Teaching Hospital Baghdad/ Iraq, during five months period from January 2014 to May 2014. They we

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