Preferred Language
Articles
/
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
...Show More Authors

  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.

Scopus Crossref
View Publication Preview PDF
Quick Preview PDF
Publication Date
Mon Dec 05 2022
Journal Name
Baghdad Science Journal
Synthesis, Identification, Theoretical Study, and Effect of the New Heterocyclic System from Ciprofloxacin Derivatives on the Activity of Some Liver Enzymes
...Show More Authors

The target of this study was to synthesize several new Ciprofloxacin drug analogs by providing a nucleophilic substitution procedure that provides new functionality at the carboxylic group location. The analogs were synthesized, designed, and characterized by 1HNMR, and FTIR. The synthetic path began from the reaction of ciprofloxacin drug with morpholine to give compound[B], ciprofloxacin derivative was linked with a variety of primary and secondary amines to give compounds[B1-B9]. The above-mentioned prepared compounds [B3 and B5] were applied to liver enzymes, and the increase in the activity of these enzymes was observed. In addition, a theoretical study was conducted to study the energies and properties of the prepared co

... Show More
View Publication Preview PDF
Scopus (2)
Scopus Crossref
Publication Date
Sat Nov 01 2014
Journal Name
Al-khwarizmi Engineering Journal
Experimental and Theoretical Investigation of Impact Dynamic Plasticity for CK45
...Show More Authors

Abstract

This paper represents a study of the effect of the soil type, the drilling parameters and the drilling tool properties on the dynamic vibrational behavior of the drilling rig and its assessment in the drilling system. So first, an experimental drilling rig was designed and constructed to embrace the numerical work.

The experimental work included implementation of the drill-string in different types of soil with different properties according to the difference in the grains size, at different rotational speeds (RPM), and different weights on bit (WOB) (Thrust force), in a way that allows establishing the charts that correlate the vibration acceleration, the rate of penetration (ROP), and the power

... Show More
View Publication Preview PDF
Publication Date
Sun Jan 01 2023
Journal Name
Aip Conference Proceedings
⊕ μ*–essential – Supplemented
...Show More Authors

View Publication
Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
A Theoretical Study of the Docking of Medicines with some Proteins
...Show More Authors

A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy

... Show More
View Publication Preview PDF
Scopus (5)
Crossref (2)
Scopus Crossref
Publication Date
Mon Dec 11 2017
Journal Name
Al-khwarizmi Engineering Journal
Design and Implementation for 3-DoF SCARA Robot based PLC
...Show More Authors

Abstract 

This paper presents mechanical and electrical design, and implementation  process of industrial robot, 3-DoF type SCARA (selective compliment assembly robot arm),with two rotations and one translation used for welding applications.The design process also included the controller design which was based on PLC(programmable logic controller) as well as selection of mechanical and electrical components.The challenge was to use the available components in Iraq with reasonable costs. The robot mentioned is fully automated using programmable logic controller PLC(Zelio type SR3-B261BD),with 16inputs and 10 outputs. The PLC was implemented in FBD logic to obtain three different automatic motions with hi

... Show More
View Publication Preview PDF
Crossref (5)
Crossref
Publication Date
Wed Nov 14 2018
Journal Name
Fiber And Integrated Optics
Design Investigation of 2 × 2 Mach–Zehnder Optical Switch Based on a Metal–Polymer–Silicon Hybrid Plasmonic Waveguide
...Show More Authors

In this paper, a miniaturized 2 × 2 electro-optic plasmonic Mach– Zehnder switch (MZS) based on metal–polymer–silicon hybrid waveguide is presented. Adiabatic tapers are designed to couple the light between the plasmonic phase shifter, implemented in each of the MZS arms, and the 3-dB input/output directional couplers. For 6 µm-long hybrid plasmonic waveguide supported by JRD1 polymer (r33= 390 pm/V), a π-phase shift voltage of 2 V is obtained. The switch is designed for 1550 nm operation wavelength using COMSOL software and characterizes by 2.3 dB insertion loss, 9.9 fJ/bit power consumption, and 640 GHz operation bandwidth

View Publication
Scopus (5)
Crossref (4)
Scopus Clarivate Crossref
Publication Date
Wed May 08 2019
Journal Name
Digest Journal Of Nanomaterials And Biostructures
IMPROVING SENSITIVITY OF In 2 O 3 AGAINST NO 2 TOXIC GAS BY LOADING TIN OXIDE
...Show More Authors

The paper discusses the structural and optical properties of In 2 O 3 and In 2 O 3-SnO 2 gas sensor thin films were deposited on glass and silicon substrates and grown by irradiation of assistant microwave on seeded layer nucleated using spin coating technique. The X-ray diffraction revealed a polycrystalline nature of the cubic structure. Atomic Force Microscopy (AFM) used for morphology analysis that shown the grain size of the prepared thin film is less than 100 nm, surface roughness and root mean square for In 2 O 3 where increased after loading SnO 2 , this addition is a challenge in gas sensing application. Sensitivity of In 2 O 3 thin film against NO 2 toxic gas is 35% at 300 o C. Sensing properties were improved after adding Tin Oxi

... Show More
Publication Date
Sun Dec 01 2013
Journal Name
Journal Of International Academic Research For Multidisciplinary
SYNTHESIS AND LIQUID CRYSTALLINE BEHAVIOUR OF NEW SERIES CONTAINING 1, 3-OXAZEPINE AND 1, 3-THIAZOLE RINGS
...Show More Authors

The synthesis and properties of two new series of compounds having 1,3-Oxazepineand 1,3-thiazole rings connected through azo linkage are reported. These compounds weresynthesized by the reaction of phthalic anhydride with Schiff bases. The molecular structuresof these compounds were verified by elemental analysis, FTIR and 1HNMR spectroscopy.The mesomorphic behaviors of these compounds were studied by optical polarizedmicroscopy (OPM) and differential scanning calorimetry (DSC). All compounds of the twoseries show liquid crystalline properties. The influence of the central oxazepine and thiazolerings and the terminal substituents on the type and temperature range of the mesomorphousproperties of these compounds has been elucidated

Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Synthesis and Characterization of 2-(2-hydroxy-phenyl)-3-(-R- benzothiazol-2-yl)
...Show More Authors

were prepared by condensation of 6-R-2amino bcnzothiazol with Salicyldehyde.These Schiff bases were found to reach with maleic anhydride and citraconic to give

View Publication Preview PDF
Publication Date
Sat Dec 27 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