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Quantum Mechanical Calculations of R-O Thermal Bond Rupture Energies in Some Ampicillin Prodrugs

PM3 and Unrestricted Hartree Fock (UHF) quantum mechanical methods are carried out for the estimation of reaction path for the breakage of (R-O) bond rupture energies, for twelve ampicillin ester prodrugs derivatives, at their calculated equilibrium geometries, in addition to some physical properties such as heat of formation, total energy, dipole moment and the energy difference of EHOMO and ELUMO (ΔEHOMO-LUMO) energy levels, using the Gaussian-03 program. Comparisons were done between the total energies of the reactants, products, activation energies and transition states. The results show non possible use of some substituted organic groups as a carrier linkage for acidic ampicillin drug, whereas others show possible use as a carrier linkage. Density functional theory (DFT) calculations at a B3LYP/6-311G level were carried out for assignment IR vibration frequencies of R-O bond and for some important modes, for all ampicillin derivatives, depending on the pictures of its modes obtained from calculated IR spectra.

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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Engineering
Buckling Analysis of Composite Plates under Thermal and Mechanical Loading

Buckling analysis of composite laminates for critical thermal (uniform and linear) and mechanical loads is reported here. The objective of this work is to carry out theoretical investigation of buckling analysis of composite plates under thermomechanical loads, and experimental investigation under mechanical loads. The analytical investigation involved certain mathematical preliminaries, a study of equations of orthotropic elasticity for classical laminated plate theory (CLPT), higher order shear deformation plate theory (HSDT) , and numerical analysis (Finite element method), then the equation of motion are derived and solved using Navier method and Levy method for symmetric and anti-symmetric cross-ply and angle-ply laminated plates t

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Publication Date
Wed May 10 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis of Some New Metal Complexes of 5,6-O- Isopropylidene-2,3,-O,O Acetic Acid-L-Ascorbic Acid and Evaluation their Biological Activity

Stable new derivative of L-ascorbic acid, 5,6-O-iso propylidene 2,3-O,O acetic acid-Lascorbic acid (L) was synthesized in good yield by the reaction of 5,6-O-isopropylidene-Lascorbic acid with chloroacetic acid in presence of potassium hydroxide. The new product (L) was characterized by 1H, 13C–NMR, mass spectrum and fourier transform infrared (FTIR). The reaction of the ligand (L) with metal bivalent ion., M+2 = (Co, Ni, Cu, Cd, Hg, Mg, Ca, Pb) synthesized and characterized by FTIR, UV-Visible, Molar conductance, Atomic absorption and the molar ratio (Ni+2, Cd+2) complexes. Spectroscopic evidence showed that the binding of the M(II) ions with (L) are through the (C–I=O) Lacton and O-2-CH2COO– as a bidentate manar re

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Publication Date
Wed Jan 01 2020
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees20
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Publication Date
Sun Dec 02 2012
Journal Name
Baghdad Science Journal
Study of Spectroscopy and Thermodynamic Properties for Phoshours dioxide PO2 Molecular and Influence Study of Bond ( P-O ) on Spectroscopy Properties

In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k

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Publication Date
Sun Apr 26 2020
Journal Name
Iraqi Journal Of Science
R-annihilator-Coessential and R-annihilator-Coclosed Submodules

Let be a unitary left R-module on associative ring with identity. A submodule of is called -annihilator small if , where is a submodule of , implies that ann( )=0, where ann( ) indicates annihilator of in . In this paper, we introduce the concepts of -annihilator-coessential and - annihilator - coclosed submodules. We give many properties related with these types of submodules.

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Publication Date
Fri Jun 24 2022
Journal Name
Iraqi Journal Of Science
Results in Projective Geometry PG(r,23) , r 1,2

In projective plane over a finite field q F , a conic is the unique complete
(q 1) arc and any arcs on a conic are incomplete arc of degree less than q 1.
These arcs correspond to sets in the projective line over the same field. In this paper,
The number of inequivalent incomplete k  arcs; k  5,6, ,12, on the conic in
PG(2,23) and stabilizer group types are found. Also, the projective line
PG(1,23) has been splitting into two 12-sets and partitioned into six disjoint
tetrads.

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Publication Date
Sat Mar 18 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study of Mechanical and Thermal Behavior for Epoxy Reinforced by Fibers

In this study, epoxy was used as a matrix for composite materials, with E-glass fiber, jute and PVC fiber which was woven roving fiber, as reinforcement with volume fraction (Vf= 30%). There are two of prepared types of epoxy non reinforced, epoxy reinforced with E-glass, jute and PVC fibers including study of mechanical tests (Impact test, Bending test) different temperature and thermal conductivity and calculating the temperatures coefficient at different temperature. Results show that elastic modulus at rate values decrease to the increase of temperature and the impact strength, impact energy and thermal conductivity increase with increase temperature.

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Publication Date
Fri Dec 30 2011
Journal Name
Al-kindy College Medical Journal
Primaryb realignment of Traumatic posterior urethral rupture.

Background: Posterior urethral rupture remains
one of the most difficult and controversial injuries
to treat and its management still controversial.
Aim: To assess the effect of primary
realignment of posterior urethral rupture.
Methods: in this study, 20 patients (mean age
24.7 years, range 12 to 39 years) were admitted to
al-kindey teaching hospital, Baghdad, Iraq, with
complete posterior urethral rupture associated with
fractured pelvis following trauma (3 cases of fall
from high, 17 cases of road traffic accidents). All
the patients were operated upon at the day of
accident to establish the alignment of the posterior
urethra on a Foley's catheter with bladder drainage
by suprapubic catheter.

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Publication Date
Mon Mar 01 2021
Journal Name
Iraqi Journal Of Physics
Investigation of Structural, Mechanical, Thermal and Optical Properties of Cu Doped TiO2

In this work, Pure and Cu: doped titanium dioxide nano-powder was prepared through a solid-state method. the dopant concentration [Cu/TiO2 in atomic percentage (wt%)] is derived from 0 to 7 wt.%. structural properties of the samples performed with XRD revealed all nanopowders are of titanium dioxide having polycrystalline nature. Physical and Morphological studies were conducted using a scanning electronic microscope SEM test instrument to confirm the grain size and texture. The other properties of samples were examined using an optical microscope, Lee's Disc, Shore D hardness instrument, Fourier-transform infrared spectroscopy (FTIR), and Energy-dispersive X-ray spectroscopy (EDX). Results showed that the thermal conductivity

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Publication Date
Fri Mar 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Studying the Effect of Adding Doekhla kaolin Clay and Alumina to Iraqi Bauxite on Some Physical and Mechanical and Thermal Properties

The aim of this work is to produce samples from Iraqi raw materials like Husyniat Bauxite (raw and burnt) and to study the effect of some additives like white Doekhla kaolin clays and alumina on that material properties were using sodium silica as a binding material. Five mixtures were prepared from Bauxite (raw and burnt) and kaolin clays, with an additive of (40) ml from sodium silica and alumina of (2.5, 5, 7.5,10 wt %) percentage as a binding material. the size grading was through sieving. The formation of all specimens was conducted by a measured gradually semi-dry pressing method under a compression force of (10) Tons and humidity ratio ranging from (5-10) % from mixture weight. Drying all specimens was done and then they were burn

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