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Bonding, Aromaticity and Isomerization of Furfuraldehyde through <i>Off</i> ‐Nucleus Isotropic Magnetic Shielding
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Off-nucleus isotropic magnetic shielding (σiso(r)) and multi-points nucleus independent chemical shift (NICS(0-2 Å)) index were utilized to find the impacts of the isomerization of gas-phase furfuraldehyde (FD) on bonding and aromaticity of FD. Multidimensional (1D to 3D) grids of ghost atoms (bqs) were used as local magnetic probes to evaluate σiso(r) through gauge-including atomic orbitals (GIAO) at density functional theory (DFT) and B3LYP functional/6-311+G(d,p) basis set level of theory. 1D σiso(r) responses along each bond of FD were examined. Also, a σiso(r) 2D-scan was performed to obtain σiso(r) behavior at vertical heights of 0–1 Å above the FD plane in its cis, transition state (TS) and trans forms. New techniques for evaluating 2D σiso(r) cross-sections are also included. Our findings showed that bonds in cyclic and acyclic parts of FD are dissimilar. Unlike the C−O bond of furanyl, the C=O bond of the formyl group is magnetically different. C−C and C−H bonds in furanyl are found similar to those in aromatic rings. A unique σiso(r) trend was observed for the C2−C6 bond during FD isomerization. Based on NICS(0-2 Å) values, the degree of aromaticity follows the order of cis FD

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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Study the Chemical Bonding of Heterometallic Trinuclear Cluster Containing Cobalt and Ruthenium: [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3] using QTAIM Approach
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The topological parameters of the metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3]1 (Cp* = η5 -C5Me4Et), (Cp = η5 -C5Me5), was explored by using the Quantum Theory of Atoms-in-Molecules (QTAIM). The properties of bond critical points such as the bond 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 than

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Publication Date
Wed Dec 30 2009
Journal Name
Iraqi Journal Of Physics
Resonance Tunneling Through GaN/AlGaN Superlattice System
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The purpose of our work is to report a theoretical study of electrons tunneling through semiconductor superlattice (SSL). The (SSL) that we have considered is (GaN/AlGaN) system within the energy range of ε < Vo, ε = Vo and ε > Vo, where Vo is the potential barrier height. The transmission coefficient (TN) was determined using the transfer matrix method. The resonant energies are obtained from the T (E) relation. From such system, we obtained two allowed quasi-levels energy bands for ε < VO and one band for ε  VO.

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Publication Date
Thu Jan 01 2009
Journal Name
Iraqi Journal Of Physics
Resonance Tunneling Through GaN/AlGaN Superlattice System
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The purpose of our work is to report a theoretical study of electrons tunneling through semiconductor superlattice (SSL). The (SSL) that we have considered is (GaN/AlGaN) system within the energy range of ε < Vo, ε = Vo and ε > Vo, where Vo is the potential barrier height. The transmission coefficient (TN) was determined using the transfer matrix method. The resonant energies are obtained from the T (E) relation. From such system, we obtained two allowed quasi-levels energy bands for ε < VO and one band for ε  VO.

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Publication Date
Fri Jan 01 2021
Journal Name
International Journal Of Agricultural And Statistical Sciences
CUSTOM ANALYSIS THROUGH Nth ORDER GAUSSIAN NOISE
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Publication Date
Fri Nov 11 2022
Journal Name
Eurasian Journal Of Physics, Chemistry And Mathematics
Influence of thermophoresis and thermal radiation on mass transfer and heat of Three Dimensional maxwell fluid in presence of Magnetic field
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The study is about Maxwell , three dimensions of non – Newtonian fluid. Method of th Homotopy applied to analysis mass transfer and heat with thermophoresis effects. (Sc), Impact of therrmophoretic (𝜏), magnetic (M), Biot (γ), radiation (Rd),Schmidt Prandtle (Pr) parameters and ratio parameter(β) on concentration, temperature are offered in the paper.

Publication Date
Tue Dec 15 2020
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees20
Studying properties of propagated transverse modes through optical fibers
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Publication Date
Thu Feb 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Developing the investment budgeting through evaluation of investment projects
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The aim of the research is to determine the impact of evaluating the investment projects in the development and preparation of investment budgets prepared by the economic units, since the investment projects are of an important and vital nature of the economic units, because these projects include the length of time for preparation and implementation and the accompanying period of this risk and uncertainties as well as need To the many funds to complete the project , The process of evaluating the implemented projects, which have been prepared an investment budget previously will contribute to the extent of matching the estimated data with the actual results or deviations, which is a step to avoid these errors in future p

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Publication Date
Thu Jun 25 2020
Journal Name
Aip Conference Proceedings
Improving efficiency of solar cell for MnS through annealing
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Publication Date
Sat Jan 01 2022
Journal Name
Geotechnical Engineering And Sustainable Construction
Regulation of Supplier Standards in Iraq: Through Sustainability Standards
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Publication Date
Mon Sep 01 2008
Journal Name
Journal Of Engineering
MATHEMATICAL SIMULATION OF UNSTEADY FLOW THROUGH HOLLOW FIBER MEMBRANE
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