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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 01 2021
Journal Name
Iraqi Journal Of Physics
Enhancement CT Scan Image and Study Electronic, Structural and Vibrational Properties of Iobenguane
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This work is divided into two parts first part study electronic structure and vibration properties of the Iobenguane material that is used in CT scan imaging. Iobenguane, or MIBG, is an aralkylguanidine analog of the adrenergic neurotransmitter norepinephrine and a radiopharmaceutical. It acts as a blocking agent for adrenergic neurons. When radiolabeled, it can be used in nuclear medicinal diagnostic techniques as well as in neuroendocrine antineoplastic treatments. The aim of this work is to provide general information about Iobenguane that can be used to obtain results to diagnose the diseases. The second part study image processing techniques, the CT scan image is transformed to frequency domain using the LWT. Two methods of contrast

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Fuzzy Subspaces For Fuzzy space of Orderings
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The purpose of this paper is to define fuzzy subspaces for fuzzy space of orderings and we prove some results about this definition in which it leads to a lot of new results on fuzzy space of orderings. Also we define the sum and product over such spaces such that: If f = < a1,…,an > and g = < b1,…bm>, their sum and product are f + g = < a1…,an, b1, …, bm> and f × g =. for all a1,…,an,b1,…,bm ? G

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Publication Date
Fri Sep 06 2024
Journal Name
Journal Of Optics
Synthesis of N-A cysteine-capped CdTe QDs for optical biosensing
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In this investigation, water-soluble N-Acetyl Cysteine Capped-Cadmium Telluride QDs (NAC/CdTe nanocrystals), utilizing N-acetyl cysteine as a stabilizer, were prepared to assess their potential in differentiating between DNA extracted from pathogenic bacteria (e.g. Escherichia coli isolated from urine specimen) and intact DNA (extracted from blood of healthy individuals) for biomedical sensing prospective. Following the optical characterization of the synthesized QDs, the XRD analysis illustrated the construction of NAC-CdTe-QDs with a grain size of 7.1 nm. The prepared NAC-CdTe-QDs exhibited higher PL emission features at of 550 nm and UV-Vis absorption peak at 300 nm. Additionally, the energy gap quantified via PL and UV–Vis were 2.2 eV

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Publication Date
Sat Apr 01 2017
Journal Name
Iosr Journal Of Computer Engineering (iosr-jce)
A New Approach to DNA, RNA, and Protein Motifs Templates Visualization and Analysis via Compilation Technique
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Motifs template is the input for many bioinformatics systems such codons finding, transcription, transaction, sequential pattern miner, and bioinformatics databases analysis. The size of motifs arranged from one base up to several Mega bases, therefore, the typing errors increase according to the size of motifs. In addition, when the structures motifs are submitted to bioinformatics systems, the specifications of motifs components are required, i.e. the simple motifs, gaps, and the lower bound and upper bound of each gap. The motifs can be of DNA, RNA, or Protein. In this research, a motif parser and visualization module is designed depending on a proposed a context free grammar, CFG, and colors human recognition system. GFC describes the m

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Publication Date
Wed Jul 10 2024
Journal Name
Pharmacia
Molecular docking, ADMET, synthesis and evaluation of new indomethacin hydrazide derivatives as antibacterial agents
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Bacterial infections pose an ongoing challenge due to resistance developed by infectious bacteria. So much research targeting designing new antibacterials is published annually. Our goal is to synthesize compounds that have given antibacterial activity according to molecular docking against the chosen target protein and that have acceptable ADMET properties that can be synthesized and used in the future. New 2-(5-methoxy-1-(4-chlorobenzene)-2-methyl-1H-indol-3-yl)acetohydrazide derivatives’ antibacterial efficacy against two common strains of Gram-negative and Gram-positive microorganisms has been developed, produced, and investigated. Sophisticated, modern analytical methods, including ATR-FTIR and 1H NMR spectroscopy, were used

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Publication Date
Fri Jan 01 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Metals Complexes of [N-(4-Nitrobenzoyl Amino)-Thioxomethyl] Phenylalanine
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A new ligand [N-(4-nitrobenzoylamino)-thioxomethyl] phenylalanine is synthesized by reaction of 4-nitrobenzoyl isothiocyanate with phenylalanine (1:1). It is characterized by micro elemental analysis (C.H.N.S.), FT-IR, (UV-Vis) and 1H and 13CNMR spectra. Some metals ions complexes of this ligand were prepared and characterized by FT-IR, UV-Visible spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From results obtained, the following formula [M(NBA)2] where M2+ = Mn, Co, Ni, Cu, Zn, Pd, Cd and Hg, the proposed molecular structure for these complexes as tetrahedral geometry, except copper and palladium complexes are have square planer geometry.

Publication Date
Fri Jan 01 2016
Journal Name
Al-mustansiriyah Journal Of Science
Synthesis and Characterization of Some New Metal Complexes of Ligand [N-(3-acetylphenylcarbamothioyl)-4-chlorobenzamide]
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A new ligand [N-(3-acetylphenylcarbamothioyl)-4-chlorobenzamide] (CAD) was synthesized by reaction of 4-Chlorobenzoyl isothiocyanate with 3-amino acetophenone, The ligand was characterized by elemental micro analysis C.H.N. S., FT-IR, UV-Vis and 1H,13C- NMR spectra, some transition metals complexes of this ligand were prepared and characterized by FT-IR, UV-Vis spectra, conductivity measurements, magnetic susceptibility and atomic absorption, From obtained results the molecular formula of all prepared complexes were [M(CAD)2(H2O)2]Cl2 (M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedral.

Publication Date
Sun Apr 03 2016
Journal Name
Al-mustansiriyah Journal Of Science
Synthesis and Characterization of Some New Metal Complexes of Ligand [N-(3-acetylphenylcarbamothioyl)-4-chlorobenzamide]
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A new ligand [N-(3-acetylphenylcarbamothioyl)-4-chlorobenzamide] (CAD) was synthesized by reaction of 4-Chlorobenzoyl isothiocyanate with 3-amino acetophenone, The ligand was characterized by elemental micro analysis C.H.N. S., FT-IR, UV-Vis and 1H,13C- NMR spectra, some transition metals complexes of this ligand were prepared and characterized by FT-IR, UV-Vis spectra, conductivity measurements, magnetic susceptibility and atomic absorption, From obtained results the molecular formula of all prepared complexes were [M(CAD)2(H2O)2]Cl2 (M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedral

Publication Date
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Metals Complexes of [N-(4-Nitrobenzoyl Amino)-Thioxomethyl] Phenylalanine
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A new ligand [N-(4-nitrobenzoylamino)-thioxomethyl] phenylalanine is synthesized by reaction of 4-nitrobenzoyl isothiocyanate with phenylalanine (1:1). It is characterized by micro elemental analysis (C.H.N.S.), FT-IR, (UV-Vis) and 1H and 13CNMR spectra. Some metals ions complexes of this ligand were prepared and characterized by FT-IR, UV-Visible spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From results obtained, the following formula [M(NBA)2] where M2+ = Mn, Co, Ni, Cu, Zn, Pd, Cd and Hg, the proposed molecular structure for these complexes as tetrahedral geometry, except copper and palladium complexes are have square planer geometry.

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Publication Date
Sat Dec 31 2022
Journal Name
Theory And Practice In Language Studies
Prosodic Cues of Narrative Segmentation in Robert Frost’s ‘Mending Wall’: A Phono-Pragmatic Exploration
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There is much research on the syntax-semantics and the syntax-phonology interaction. However, the exact relation between prosodic patterns and informational structure (as part of pragmatics) is still to be investigated. In this empirical study, we challenge the view that prosody and pragmatics are two autonomous levels of grammar. This paper is an analysis of the narrative poem ‘Mending Wall’ recited by Robert Frost to explore the prosodic features and the associated pragmatic meanings. It is proposed that a set of intentionally manipulated suprasegmental features form a prosodic grammar that works in line with syntax and lexical choices to build the narrative discourse and achieve pragmatic meanings. The paper shows that the am

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