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bsj-7945
A Theoretical Investigation of Chemical Bonding of a Heterometallic Trinuclear Cluster Containing Iridium and Ruthenium: [(Cp*Ir) (CpRu)2 (μ3-H) (μ-H)3] by QTAIM Approach
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  Numerous integral and local electron density’s topological parameters of significant metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)23-H) (μ-H)3]1 (Cp = η5 -C5Me5), (Cp* = η5 -C5Me4Et) were calculated and interpreted by using the quantum theory of atoms in molecules (QTAIM). The properties of bond critical points such as the delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density 2ρ(r), the local energy density H(r), the local potential energy density V(r) and ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison of the topological processes of different atom-atom interactions has become possible thanks to these results. In the core of the heterometallic tetrahydrido cluster, the Ru2IrH4 part, the calculations showed that there are no bond critical points (BCPs) or identical bond paths (BPs) between Ru-Ru and Ru-Ir. The distribution of electron densities is determined by the position of bridging hydride atoms coordinated to Ru-Ru and Ru-Ir, which significantly affects the bonds between these transition metal atoms. On the other hand, the results confirm that the cluster under study contains a 7c–11e bonding interaction delocalized over M3H4, as shown by the non-negligible delocalization index calculations. The small values for ρ(b) above zero, together with the small values, again above zero, for Laplacian 2ρ(b) and the small positive values for total energy density H(b), are shown by the Ru-H and Ir-H bonds in this cluster is typical for open-shell interactions. Also, the topological data for the bond interactions between Ir and Ru metal atoms with the C atoms of the cyclopentadienyl Cp ring ligands are similar. They show properties very identical to open-shell interactions in the QTAIM classification.

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Publication Date
Thu Apr 06 2017
Journal Name
Chalcogenide Letters
CdS/PMMA-based inorganic/organic heterojunction for H<sub>2</sub>S gas sensing
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The performance of H2S sensor based on poly methyl methacrylate (PMMA)-CdS nanocomposite fabricated by spray pyrolysis technique has been reported. XRD pattern diffraction peaks of nano CdS has been indexed to the hexagonally wurtzite structured The nanocomposite exhibits semiconducting behavior with optical energy gap of4.06eV.SEM morphology appears almost tubes like with CdS/PMMA network. That means the addition of CdS to polymer increases the roughness in the film and provides high surface to volume ratio, which helps gas molecule to adsorb on these tubes. The resistance of PMMA-CdS nanocomposite showed a considerable change when exposed to H2S gas. Fast response time to detect H2S gas was achieved by using PMMA-CdS thin film sensor. The

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Publication Date
Wed Nov 02 2022
Journal Name
Clinical Oral Investigations
Development of a remineralizing calcium phosphate nanoparticle-containing self-etching system for orthodontic bonding
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Abstract<sec> <title>Objectives

This study aimed to incorporate hydroxyapatite nanoparticles (nHA) or amorphous calcium phosphate nanoparticles (nACP) into a self-etch primer (SEP) to develop a simplified orthodontic bonding system with remineralizing and enamel preserving properties.

Materials and Methods

nHA and nACP were incorporated into a commercial SEP (Transbond™ plus) in 7% weight ratio and compared with the plain SEP as a control. Shear bond strengths (SBS), enamel damage, and adhesive remnant index (ARI) scores were evaluated at 24 h

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Publication Date
Fri Dec 01 2023
Journal Name
Chemical Methodologies
Investigations on TiO<inf>2</inf>-NiO@In<inf>2</inf>O<inf>3</inf> Nanocomposite Thin Films (NCTFs) for Gas Sensing: Synthesis, Physical Characterization, and Detection of NO<inf>2</inf> and H<inf>2</inf>S Gas Sensors
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Publication Date
Wed Dec 30 2015
Journal Name
College Of Islamic Sciences
Audio Lesson at the Glass (311 H)
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The acoustic efforts of the glass were found in the meanings mixed with other linguistic, grammatical and morphological issues, as the glass was not allocated to the detective or separate chapters in the meanings. The glass-walled in the audio lesson according to the doctrine of the optical, has stated so in several places of its meaning. Glass is interested in mentioning the strong qualities that have a great impact in the chorus and replacements such as loudness, dishes, arrogance, whistling, repetition, and richness. Glass was concerned with the phenomenon of diphtheria great care, and explained its purpose of seeking lightness and ease of pronunciation, and Siboe agreed in its origins and issues, and the glass used three criteria in

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Publication Date
Wed Feb 01 2023
Journal Name
Baghdad Science Journal
Efficient Approach for Solving (2+1) D- Differential Equations
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     In this article, a new efficient approach is presented to solve a type of partial differential equations, such (2+1)-dimensional differential equations non-linear, and nonhomogeneous. The procedure of the new approach is suggested to solve important types of differential equations and get accurate analytic solutions i.e., exact solutions. The effectiveness of the suggested approach based on its properties compared with other approaches has been used to solve this type of differential equations such as the Adomain decomposition method, homotopy perturbation method, homotopy analysis method, and variation iteration method. The advantage of the present method has been illustrated by some examples.

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Publication Date
Tue Jan 01 2019
Journal Name
Inorganica Chimica Acta
Synthesis, characterisation and electrochemistry of eight Fe coordination compounds containing substituted 2-(1-(4-R-phenyl-1H-1,2,3-triazol-4-yl)pyridine ligands, R = CH3, OCH3, COOH, F, Cl, CN, H and CF3.
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Eight different Dichloro(bis{2-[1-(4-R-phenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})iron(II) compounds, 2–9, have been synthesised and characterised, where group R=CH3 (L2), OCH3 (L3), COOH (L4), F (L5), Cl (L6), CN (L7), H (L8) and CF3 (L9). The single crystal X-ray structure was determined for the L3 which was complemented with Density Functional Theory calculations for all complexes. The structure exhibits a distorted octahedral geometry, with the two triazole ligands coordinated to the iron centre positioned in the equatorial plane and the two chloro atoms in the axial positions. The values of the FeII/III redox couple, observed at ca. −0.3 V versus Fc/ Fc+ for complexes 2–9, varied over a very small potential range of 0.05 V.

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Publication Date
Tue Nov 22 2022
Journal Name
College Of Islamic Sciences
The issues of illusion to Ibn hisham AI- Ansari( H 761T) on grammarian
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This research shows the issues of Ibn Hisham's illusion in its leadership of the grammarians; As Ibn Hisham attributed - during his presentation of grammatical issues - grammatical opinions to a number of grammarians claiming them in them, and after referring to the main concepts that pertain to those grammarians, we found that Ibn Hisham had delusional in those allegations, in addition to that clarifying the terms illusion and claim in the two circles of language And the terminology, and perhaps the most prominent result in this research is that he worked to investigate these issues by referring to their original sources, with an explanation of the illusions of Ibn Hisham in his attribution to these issues.

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Publication Date
Fri Dec 01 2023
Journal Name
Baghdad Science Journal
Ni2+, Pt4+, Pd2+, and Mn2+ Metal ions Complexes with Azo Derived from Quinolin-2-ol and 3-amino-N-(5-methylisoxazol-3-yl) Benzenesulfonamide: Synthesis, Characterization, Thermal Study ,and Antioxidant Activity
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Diazotization reaction between quinolin-2-ol and (2-chloro-1-(4-(N-(5-methylisoxazol-3-yl)sulfamoyl)phenyl)-2l4-diazyn-1-ium was carried out resulting in ligand-HL, this in turn reacted with the next metal ions (Ni2+, Pt4+, Pd2+, and Mn2+)  forming stable complexes with unique geometries such as (tetrahedral for both Ni2+ and Mn2+, octahedral for Pt4+ and square planer for Pd2+ ). The creation of such complexes was detected by employing spectroscopic means involving ultraviolet-visible which proved the obtained geometries, fourier transfer proved the formation of azo group and the coordination with metal ion through it. Pyrolysis (TGA &

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Publication Date
Wed Sep 30 2015
Journal Name
European Journal Of Chemistry
Reaction pathways and transition states of the C-C and C-H bond cleavage in the aromatic pyrenemolecule - A Density Functional study
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The activation and reaction energies of the C-C and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The C-C bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡C- acetylenic fragments. The activation energy values of the C-C reactions are greater than 190.00 kcal/mol for all bonds, those for the C-H bonds are greater than 160.00 kcal/mol. The reaction energy values for the C-C bonds range between 56.497 to 191.503 kcal/mol. As for the C-H cleavage rea

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Publication Date
Mon Apr 20 2020
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Analytical Study of Some Lightest Nuclei H, He, Li and Be
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     In the present study, the properties of the light elements, namely, H, He, Li, and Be, have been reviewed. Specifically, the nuclear decay of these nuclei has been reviewed. The mystery of the nuclear decay and potential is behind this work. The role of neutron has been investigated. The N/Z ratio has also been investigated in the study to relate the nuclear decay with the ratio. A new formula for nuclear potential has been suggested in the present study. This formula can describe the binding energy potential and the decayed particle energy depending on the N/Z ratio.

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