Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.
The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.
The present study aims at assessing the status of heavy metals such as nickel, cadmium and lead to pollute some areas of Baghdad city. In this study the spectral absorption device and the program ArcGIS 10.2 will using. The soil samples were taken from five different locations in Baghdad, including Ameriya, Kadhimiya, Palestine Street, Jadiriyah and Taji for the 5cm depth layer on both sides of the road. This work on soil samples has been completed in two :phases 1 - Preparation of samples: For the purpose of converting solid material into a extract containing elements in the form of single ions can be estimated by the device 2-Determination of elements: Samples prepared to the device
Objectives: Maxillofacial silicone is used to restore abnormalities due to congenital or acquired causes. However, the quality of silicone is far from ideal. This study was aimed at assessing the influence of the addition of cellulose nanofibers (CNFs; several nanometers wide and 2-5 micro m long) on the physical and mechanical characteristics of maxillofacial silicone elastomers. Methods: Two CNF weight percentages (0.5% and 1%) were tested, and 180 specimens were divided into one control and two experimental groups. Each group was subdivided into six subgroups. In each subgroup, ten specimens subjected to each of the following tests: tearing strength, Shore-A hardness, tensile strength, elongation percentage, surface roughness, and color
... Show MoreMany problems are facing the installation of piles group in laboratory testing and the errors in results of load and settlement are measured experimentally may be happened due to select inadequate method of installation of piles group. There are three main methods of installation in-flight, pre-jacking and hammering methods. In order to find the correction factor between these methods the laboratory model tests were conducted on small-scale models. The parameters studied were the methods of installation (in-flight, pre-jacking and hammering method), the number of piles and in sandy soil in loose state. The results of experimental work show that the increase in the number of piles value led to increase in load carrying capacity of piled raft
... Show MoreMany problems are facing the installation of piles group in laboratory testing and the errors in results of load and settlement are measured experimentally may be happened due to select inadequate method of installation of piles group. There are three main methods of installation in-flight, pre-jacking and hammering methods. In order to find the correction factor between these methods the laboratory model tests were conducted on small-scale models. The parameters studied were the methods of installation (in-flight, pre-jacking and hammering method), the number of piles and in sandy soil in loose state. The results of experimental work show that the increase in the number of piles value led to increase in load carrying ca
... Show MoreThe complexes of the 2-hydroxy-4-Nitro phenyl piperonalidene with metal ions Cr(III), Ni(II), Pt(IV) and Zn(II) were prepared in ethanolic solution. These complexes were characterized by spectroscopic methods, conductivity, metal analyses and magnetic moment measurements. The nature of the complexes formed in ethanolic solution was study following the molar ratio method. From the spectral studies, monomer structures proposed for the nickel (II) and Zinc (II) complexes while dimeric structures for the chromium (III) and platinum (IV) were proposed. Octahedral geometry was suggested for all prepared complexes except zinc (II) has tetrahedral geometry, Structural geometries of these compounds were also suggested in gas phase by using
... Show MoreOil well drilling fluid rheology, lubricity, swelling, and fluid loss control are all critical factors to take into account before beginning the hole's construction. Drilling fluids can be made smoother, more cost-effective, and more efficient by investigating and evaluating the effects of various nanoparticles including aluminum oxide (Al2O3) and iron oxide (Fe2O3) on their performance. A drilling fluid's performance can be assessed by comparing its baseline characteristics to those of nanoparticle (NPs) enhanced fluids. It was found that the drilling mud contained NPs in concentrations of 0,0.25, 0. 5, 0.75 and 1 g. According to the results, when drilling fluid was used without NPs, the coeff
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