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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 Apr 24 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of New Heterocyclic Derived from Pyromellitic Dianhydride
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  In this work two moles of 2-amino benzothiazole were allowed to react with one mole of pyromellitic dianhydride to produce N,N‾-Bis-(benzathiazol-2-yl) pyromellitamic diacid [I] which was submitted to esterification via the reaction with dimethyl sulphate in sodium carbonate in acetone as a solvent to synthesize N,N‾-bis-(benzothiazol-2-yl) pyromellitam diacetate [II] .This ester  was used to produce  novel  compounds through  two paths :- Path one:- Reaction of ester [II] with hydrazine in ethanol as a solvent to form the corresebonding  N,N‾-bis (benzothiazole-2-yl) –pyromellitamic acid hydrazide [III] which react with acetyl acetone in ethanol or with phthalic anhydride in dioxa

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Publication Date
Fri Nov 24 2023
Journal Name
Iraqi Journal Of Science
Synthesis and characterization of some New Derivatives from 2- Mercaptobenzothiazole
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In this work 2- mercaptobenzothiazole ( 2-MBT ) and some of its derivatives(1, 14 ,27) were prepared by using home made Auto clave .The synthesis involve treatment of 2- MBT or some of its derivatives with chloro acetyl chloride to give 1- chloro acetyl -2- MBT or the corresponding derivatives (2,15,28) . the product was treated with phenyl hydrazine to give the phenyl hydrazide derivatives (3,16,29) . The new derivatives(4-13, 17-26,30-39) were synthesized by reaction of the phenyl hydrazide derivatives with different aromatic aldehydes in the presence of Acetic Acid . Structure of all the prepared compounds confirmation were proved using FTIR , elemental analysis (C .H .N .S ) in addition to melting points.

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Publication Date
Mon Aug 07 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Preliminary Pharmacological Evaluation of Some New Triazole Derivatives
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  On the basis of the results which was previously obtained from the structural and the theoretical studies on ~-adrenergic drugs, a series of 2-propanolamine derivatives containing triazole moiety have been prepared and evaluated for their cardiovascular activity . These derivatives were tested by using spontaneously-beating right atria of albino rats.

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Publication Date
Fri Jun 24 2022
Journal Name
Iraqi Journal Of Science
Synthesis and Curing of New Phenolic Resins Containing Pendant TetrachloroPhthalimides
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Four new phenol-formaldehyde resins containing tetrachlorophthalimides in their repeating units were synthesized via condensation of formaldehyde with N-(hydroxy phenyl)tetrachlorophthalimides under conditions similar to those used in novolac preparation. In this work structural modifications were performed first via design and synthesis of new phenolic component represented by phenolic ring linked to thermally stable tetrachlorophthalimide moiety which condense with formaldehyde and second via introducing of phenolic hydroxyl groups present in the new synthesized resins by esterification reaction with acetyl chloride producing the corresponding acetoxy substituted resins. Both the prepared and the cured resins have new properties which

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Publication Date
Tue Dec 29 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization, and Antibacterial Evaluation of New Vanillic Acid Derivatives
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Publication Date
Mon Jun 03 2019
Journal Name
Journal Of Global Pharma Technology
New Diquinazoline Derivatives: Synthesis and Evaluation of AntiBacterial Activi
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Oxazine and quinazoline has a very important in organic chemistry especially in hetero cyclic fields. this research consist the preparation of 4H,4'H-2,2'-bibenzo[d][1,3]oxazine-4,4'-dione compound (1) from di acid chloride with 2-aminobenzoic acid in pyridine as solvent to give compound (2) 3,3'-diamino-2,2'- biquinazoline-4,4'(3H,3'H)-dione .compound 2 include free amino group .this compound was reacted with maleic and phthalic anhydride for synthesized of cyclic imide compounds (3,4).another reaction for compound 2 with some substituted aromatic aldehyde for prepared of some novel Schiff bases (5-9) contains quinazoline ring. compound 1 was treated with sulfathiazole and sulfadiazine for synthesized of sulfa compounds contains sulf

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Publication Date
Fri Jun 24 2022
Journal Name
Iraqi Journal Of Science
Synthesis and Curing of New Phenolic Resins Containing Pendant TetrachloroPhthalimides
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Four new phenol-formaldehyde resins containing tetrachlorophthalimides in their repeating units were synthesized via condensation of formaldehyde with N-(hydroxy phenyl)tetrachlorophthalimides under conditions similar to those used in novolac preparation. In this work structural modifications were performed first via design and synthesis of new phenolic component represented by phenolic ring linked to thermally stable tetrachlorophthalimide moiety which condense with formaldehyde and second via introducing of phenolic hydroxyl groups present in the new synthesized resins by esterification reaction with acetyl chloride producing the corresponding acetoxy substituted resins. Both the prepared and the cured resins have new properties which

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Publication Date
Sat Jun 03 2023
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of Some New Derivatives From 2-Mercaptobenzoxazole
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In this work 2-mercaptobenzoxazole (2-MBO) (1), was prepared by using homemade Auto clave .The synthesis involve treatment of 2-MBO with 2-chloro acetyl chloride to give 2-chloroacetyl thio benzoxazole (2), the product was treated with phenyl hydrazine to give 2-phenyl hydrazide acetyl thio benzoxazole (3). The new derivatives (4-13) were synthesized by reaction of 2-phenyl hydrazide acetyl thio benzoxazole (3) with different aromatic aldehydes in the presence of acetic acid. The compound (2) was treated with hydrazine hydrate to give product (14) then treated with different aromatic aldehydes in the presence of glacial acetic acid to give Schiff bases derivatives (15-24). Structure of all the prepared compounds confirmation were proved

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Publication Date
Wed Jun 30 2004
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The Analysis of a Fixed Bed Absorber Used for the Removal of Pollutants from Water
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Publication Date
Wed Mar 23 2022
Journal Name
Journal Of Educational And Psychological Researches
The Effectiveness of a Training Program for the Development of Moral Intelligence among Preparatory Students
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This current research aims to identify the effectiveness of a training program in developing moral intelligence and mutual social confidence among middle school students. The researcher made a number of hypotheses for this purpose to achieve the goal of the research.                             

The researcher relied on the (Al Zawaida 2011) scale prepared according to Coles (1997), including (60) items, and the mutual social trust scale for (Nazmi 2001) based on Roter's theory including (38) items.               &nbsp

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