Preferred Language
Articles
/
HRYeyogBVTCNdQwCR4I1
Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low‐Lying Electronic States of S <sub>2</sub> N <sub>2</sub>
...Show More Authors

Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S0, S1 and T1 were also assessed using additional magnetic criteria including nucleus-independent chemical shifts (NICS) and magnetic susceptibilities calculated at several levels of theory, the highest of which were CCSDT-GIAO/cc-pVTZ for S0 and CASSCF(22,16)-GIAO/aug-cc-pVQZ for S1 and T1. The results strongly suggest that: 1) the S0 electronic ground state of S2N2 is aromatic but less so than the electronic ground state of benzene; 2) S1 is profoundly antiaromatic, to an extent that removes any bonding interactions that would keep the atoms together; and 3) T1 is also antiaromatic, but its antiaromaticity is more moderate and similar to that observed in the electronic ground state of square cyclobutadiene. S2N2 is the first example of an inorganic ring for which theory predicts substantial changes in aromaticity upon vertical transition from the ground state to the first singlet excited or lowest triplet electronic states.

Scopus Clarivate Crossref
View Publication
Publication Date
Fri Jun 11 2021
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of composite bonding spot size and location on the performance of poly-ether-ether-ketone (PEEK) retainer wires
...Show More Authors

Background: Poly-ether-ether-ketone(PEEK) has been introduced to many dental fields. Recently it was tested as a retainer wire‎ following orthodontic treatment. This study aimed to investigate the effect of changing the bonding spot size and location on the performance of PEEK retainer wires. Methods: A biomechanical study involving four three-dimensional finite element models was performed. The basic model was with a 0.8 mm cylindrical cross-section PEEK wire, bonded at the center of the lingual surface of the mandibular incisors with 4 mm in diameter composite spots. Two other models were designed with 3 mm and 5 mm composite sizes. The last model was created with the composite bonding spot of the canine away from the center of t

... Show More
View Publication Preview PDF
Scopus (13)
Crossref (9)
Scopus Crossref
Publication Date
Tue Jul 29 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of a new orthodontic bonding system (Beauty Ortho Bond)
...Show More Authors

Background: The purpose of the current study was to evaluate the efficacy of a new orthodontic bonding system (Beauty Ortho Bond) involving the shear bond strength in dry and wet environments, and adhesion remnant index (ARI) scores evaluation in regard to other bonding systems (Heliosit and Resilience Orthodontic Adhesives). Materials and methods: Sixty defect free extracted premolars were randomly divided into six groups of 10 teeth each, mounted in acrylic resin, three groups for a dry environment and three for a wet one. Shear bond strength test was performed with a cross head speed of 0.5 mm/min, while surfaces of enamel and bracket-adhesive-enamel surfaces were examined with stereomicroscope For ARI scores evaluation. Data were analyz

... Show More
View Publication Preview PDF
Publication Date
Sun May 12 2013
Journal Name
International Journal Of Pharmacy And Pharmaceutical Sciences
PLEIOTROPIC EFFECTS OF ATORVASTATIN ON PRO-INFLAMMATORY CYTOKINES IN NEWLY DIAGNOSED IRAQI PATIENTS WITH TYPE 2 DIABETES MELLITUS
...Show More Authors

Objective: Atorvastatin therapy is now recommended for reduction of cardiovascular risk in type 2 diabetic patients (T2DM), based on convincing evidence of reductions in mortality and vascular events in major clinical outcome trials. The aim is to evaluate the effects of atorvastatin on proinflammatory markers (TNF-α, IL-6), HbA1c andleptin in obese patients with type 2 diabetes. Methods: Sixty fivenewly diagnosed T2DM patients were randomly allocated into 2 groups; group I treated with metformin only; in group II atorvastatin was added with metformin. Twenty healthy subjects were enrolled as control group. While maintaining their usual eating habits, fasting blood samples were collected at baseline and after 12 weeks of treatment. Results

... Show More
Preview PDF
Scopus
Publication Date
Sun Dec 15 2019
Journal Name
Journal Of Baghdad College Of Dentistry
Association of a genetic variant (rs689466) of Cyclooxygenase-2 gene with chronic periodontitis in a sample of Iraqi population
...Show More Authors

Background: periodontitis is a chronic inflammatory disease causing destruction of the tooth supporting structures, initiated by dental plaque and modified by environmental and genetic risk factors. Cyclooxygenase-2 (COX-2) enzyme is responsible for the production of prostaglandin E2, an important mediator in the chronic periodontitis (CP) pathogenesis. Polymorphisms in COX-2 gene have linked to CP in different populations. Aim: To study the association between Cyclooxygenase-2 single nucleotide polymorphism rs689466 (-1195A/G SNP) and chronic periodontitis in a sample of Iraqi population. Methods: One hundred Iraqi subjects divided into two groups: case group consisted of 70 CP patient (35 males and 35 females) with age range 30-55 year

... Show More
View Publication Preview PDF
Scopus (12)
Crossref (6)
Scopus Crossref
Publication Date
Sun Oct 06 2013
Journal Name
Journal Of Educational And Psychological Researches
Awareness of children 's rights from the perspective of parents and educators kindergarten in the city of Baghdad
...Show More Authors

The subject of children's rights in the modern era of the priorities of educators , because the child in the community is the future , which is held by the hope which is the basis for society in the renaissance and progress so quickly communities to prove these rights through its various institutions and issued legislation and held numerous conferences and taking specialists the field of childhood Aatron aspects of this rights and Aasalunha including a benefit for children until tomorrow for the rights of children , psychological and social health and educational . Therefore, the current study focused on the awareness of parents and educators of children's rights as individuals most closely satisfying their needs and rights. The

... Show More
View Publication Preview PDF
Publication Date
Tue Jan 01 2019
Journal Name
Iraqi Journal Of Agricultural Sciences
Effect of magnetic field on the growth, multiplication and concentration of the volatile oil of rosemary officinalis in vitro
...Show More Authors

Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
The Effect of Heat Treatment on the Magnetic and Mechanical properties offe - Ni alloys.
...Show More Authors

The aim of this work is studying the binary system ??'??? Ni?)with two ratios (y=36,80) by using casting method for preparing the samples.Magnetic and Mechanical properties have been studidt different httrea^nttem^rature.All the alloys were found a ferromagnetic behavior and sensitive to the heat treatment. Best properties were found at the heat treatment 1100 C°.A significant different results were found above 1100C° for lower magnetic and mechanical values. This is possibly due to the change on the degree of magnetic moment orders, in which most of the moments are started to remove from coupled ferromagnetically.?

View Publication Preview PDF
Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Preparation, characterization, antioxidant activity of 1-(2-furoyl) thiourea derivatives and study the molecular docking of them as potent inhibitors of Urease enzyme
...Show More Authors

In this work, we synthesized thirteen compounds of 1-(2-furoyl)thiourea derivatives 1-13 by conversion of 2-furoyl chloride to 2-furoyl isothiocyanate by reacting it with potassium thiocyanate in dry acetone in a quite short reflux time then, in the same pot, different of (primary and secondary amines) were added individually to achieve thiourea derivatives. The products were characterized spectroscopically using (FT-IR, 1H NMR and 13C NMR) techniques. Some of them were evaluated as antioxidant agents using DPPH radical scavenging method, and all were examined theoretically as enzyme inhibitors against Bacillus pasteurii urease (pdb id: 4ubp) and  by studying  molecular docking using Autodock (4.2.6) software.

View Publication Preview PDF
Scopus (4)
Crossref (3)
Scopus Crossref
Publication Date
Thu Aug 15 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis, Characterization and Study of the Biological Activity of New Metal Complexes of Ligand[2-(3-benzoylthioureido)-3-(-4- hydroxyphenyl) Propanoic Acid (BHP)
...Show More Authors

In this paper, series of new complexes of Manganese(II), Cobalt(II), Nickel (II) Cupper(II) Zinc(II), Cadmium(II) and Mercury (II) are prepared from the new ligand [2-(3-benzoylthioureido)-3-(-4- hydroxyphenyl) propanoic acid (BHP) derived from tyrosine and benzoylisothiocyanate .Chemical structures are obtained from their 1 H, 13CNMR spectra (for BHP), elemental microanalyses, molar conductance, FTIR, UV–Vis, magnetic susceptibility in addition to TGA/DTG and DSC analysis, the suggested geometry for all complexes was tetrahedral. The biological activity of BHP and its complexes has been extensively studied against two bacterial species Staphylococcus aurous (G+) and Escherichia coli (G-) by agar-well diffusion technique, where Mn(II), Co

... Show More
Publication Date
Sun Jan 01 2012
Journal Name
Third Scientific Conference / College Of Science - University Of Diyala -2012 A Scientific Referred Journal Published By College Of Science University Of Diyala July
Synthesis, Characterization, Schiff Base phenyl2-(2-hydroxybenzylidenamino)benzoate and its complexes with Pr III , Cr and IIILa , III
...Show More Authors

The aim of the work is the synthesis and characterization of the tridentate Schiff base (HL) containing (N and O) as donor atoms type (ONO). The ligand is: (HL) phenyl 2-(2-hydroxybenzylidenamino)benzoate This ligand was prepared by the reaction of (phenyl 2-aminobenzoate) with salicylaldehyde under reflux in ethanol and few drops of glacial acetic acid which gave the ligand (HL). The prepared ligand was characterized by (FT IR,UV–Vis) spectroscopy, Elemental analysis of carbon, hydrogen and nitrogen (C.H.N.) and melting point. The ligand was reacted with some metal ions under reflux in ethanol with (1 metal :2 ligand )mole ratio which gave complexes of the general formula: Pr III , Cr and III La III [M(L)2]Cl , M = Products were found to

... Show More