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 reactions the activation energies range from 163.535 to 165.116 kcal/mol, the reaction energies are nearly constant, 117.500kcal/mol. The geometries of the transition states and reaction products are discussed too.
Knowing the nature of the relationship in federal systems lies in studying the political, social, economic and cultural forces, for their role in laying the foundations and the federal system. No matter how important the pillars of that system are, and through this research, we will learn how the political elites were able to crystallize this unique system, until it became one of the political systems that some countries seek to copy and apply its experience.
Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em
... Show MoreFive samples of the ternary alloy Ge-S-Cd were created using the melting point method, and the effects of partially substituting cadmium for germanium were determined. and partial substitution of germanium by cadmium was used to study the change in electrical conductivity. Electrical experiments were performed on Ge35-xS65Cdxternary alloy with x = 0, 5, 10, 15, and 20. It was discovered that the conductivity (σdc) rises with rising temperature in all samples under experiment. This confirms that the samples have semiconductor behavior. It has been observed that there are three regions of electrical conductivity in the electrical conductivity curve at low, moderate, and high temperatures. The pr
... Show MoreHepatitis C virus (HCV) is a liver disease that affects14 million people. Feasible research was conducted for identifying the genotypes and allele frequency of some single nucleotide polymorphisms (SNPs) of the IL-28β genes and their predictive role in disease incidence in Iraqi patients. The SNPs (rs28416813, rs4803219, rs11881222, and rs8103142) of IL-28β have been associated with susceptibility to several diseases. Ninety eight (98) HCV patients were included in this research; with average age ± SE (42.28 ± 3.44) years. Also, 80 healthy people (with average age ± SE (29.40 ± 2.84) years) were included as a control group. The SNPs were detected by allele-specific PCR (polymerase chain reaction) using specific primers. The re
... Show MoreIn this paper, there are two main objectives. The first objective is to study the relationship between the density property and some modules in detail, for instance; semisimple and divisible modules. The Addition complement has a good relationship with the density property of the modules as this importance is highlighted by any submodule N of M has an addition complement with Rad(M)=0. The second objective is to clarify the relationship between the density property and the essential submodules with some examples. As an example of this relationship, we studied the torsion-free module and its relationship with the essential submodules in module M.
The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and
... Show MoreThe DC electrical conductivity properties of Ge60Se40-xTex alloy with x = 0, 5, 10, 15 and 20). The samples were formed in the form of discs with the thickness of 0.25–0.30 cm and the diameter of 1.5 cm. Samples were pressed under a pressure of 6 tons per cm2 , using a ton hydraulic press. They were prepared after being pressed using a ton hydraulic press using a hydraulic press. Melting point technology use to preper the samples. Continuous electrical conductivity properties were recorded from room temperature to 475 K. Experimental data indicates that glass containing 15% Te has the highest electrical conductivity allowing maximum current through the sample compared to Lu with other samples. Therefore, it is found that the DC co
... Show MoreThis work aims to detect the associations of C-peptide and the homeostasis model assessment of beta-cells function (HOMA2-B%) with inflammatory biomarkers in pregnant-women in comparison with non-pregnant women. Sera of 28 normal pregnant women at late pregnancy versus 27 matched age non-pregnant women (control), were used to estimate C-peptide, triiodothyronine (T3), and thyroxin (T4) by Enzyme-linked-immunosorbent assay (ELISA), fasting blood sugar (FBS) by automatic analyzer Biolis 24i, hematology-tests by hematology analyzer and the calculation of HOMA2-B% and homeostasis model assessment of insulin sensitivity (HOMA2-S%) by using C-peptide values instead of insulin. The comparisons, correlations, regression analysis tests were perfo
... Show MoreThe charge density distributions of 10 B nucleus are calculated using the
harmonic oscillator wave functions. Elastic and inelastic electron scattering
longitudinal form factors have been calculated for the similar parity states of 10B
nucleus where a core of 4He is assumed and the remaining particles are
distributed over 3/ 2 1p and 1/ 2 1p orbits which form the model space.
Core-polarization effects are taken into account. Core-polarization effects are
calculated by using Tassie model and gives good agreement with the measured
data.
Equilrium, kinetic and mechanistic studies for thcoordination of
|
some amino acids "'AA'1
glycine, alanine, .a:ncl histidine, to Cr (Ill)
center of trans .[Cr(ox}2(B.2 0hr {TJ'} cornplein monderarely acidic
range ofpH=4.8-6-.7 ( p =Q.4M NaN03) are reported. The equili rium
c.onsta:nts at 25°C .were found logKequ.=4.95J ,5.206and5.128for glycine, alap.ine, md
... Show More