The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies for all C-H bonds in both molecules are almost similar, 116-117 kcal/mol. The activation energy values for anthracene and phenanthreneare 149.75-161.27 and 161.24-163.00 kcal/mol, respectively.
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Abstract
The multiple linear regression model of the important regression models used in the analysis for different fields of science Such as business, economics, medicine and social sciences high in data has undesirable effects on analysis results . The multicollinearity is a major problem in multiple linear regression. In its simplest state, it leads to the departure of the model parameter that is capable of its scientific properties, Also there is an important problem in regression analysis is the presence of high leverage points in the data have undesirable effects on the results of the analysis , In this research , we present some of
... Show MoreThis study presents determination of the paleostress magnitudes and orientation of Bekhme Structure in Shaqlawa area northeastern Iraq. Paleostress Analysis of slip-fault measurements is performed using Right dihedral, Lisle diagram and Mohr Circles methods. Depending on Mohr Circles, Bott law and vertical thickness, the magnitudes of the paleostress at the time of the tectonic activity were determined. Firstly, Georient Software was used to estimate the orientation of the paleostresses (σ1, σ2 and σ3). Secondly, using the rupture –friction law, taking into account depth of the overburden and the vertical stress (σv) was calculated to determine the magnitude of the paleostresses (σ1=4500 bars, σ2=1
... Show MoreThe current research aims at testing the relationship between organizational immunity and preventing administrative and financial corruption (AFC) in Iraq. The Statistical Package for the Social Sciences program (R& SPSS) was used to analyse the associated questionnaire data. The research problem has examined how to activate the functions of the organizational immune system to enable it to face organizational risks, attempt to prevent administrative and financial corruption, and access the mechanisms by which to develop organizational immunity. A sample of 161 individuals was taken who worked in the Directorate General of Education, Karbala. Also, it was concluded to a lack of memory function for organizational immunity. In a
... Show MoreThis research aims to identify the level of extension administration performance under comprehensive quality standards from the perspective of the working staff in agricultural extension at the level of the general extension body and agricultural directorates and agricultural division.this was to identify the extension administration performance under comprehensive quality standards from the perspective of vegetables growers , random sample was selected from the central region governorates Baghdad , Diyala , Babel , karbala and Al-Najaf , a random sample from the workers in the general body numbered 56 employee , sample of staff working in agricultural extension was selected at the level of agricultural directorates in proportion
... Show Morethis study was perform to defined the effect of fungus Metarhiziumanisopliae Sorokin with concentrations 5x101, 5x103 and 5x105 spore/ ml and Actelic insecticide with concentration 0.001% in in rate of germinate treated string bean seeds also study effect of packed bags in two different type: jute and polypropylene bags which treated with fungal suspension pervious mention and insecticide in rate infested the string bean seeds packed in it.Results of the study showed the following: Lower rate of weight loss of cowpea seeds appear in poly propylene bags 4.41, 5.95% after six months of treatment with 5x 105 spore/ ml and Actelic insecticide respectively compared with 15.08% to control treatment. The fungal concentrations and insecticide not
... Show MoreBackground: The anterior loop of mental nerve is commonly described as that part of the neurovascular bundle that transverses anterior and inferior to the mental foramen only to loop back to exit the mental foramen. The aim of the study is to evaluate the incidence and extension of anterior loop of mental nerve by using digital panoramic imaging system to avoid nerve damage during different surgical procedures in dentistry. Materials and Method: Panoramic image was taken for all 400 patients and stored in the computer. Then Horizontal and Vertical for the anterior loop extension when exist was measured and recorded in a special case sheet prepared for each subject. Results: Results indicated that out of 400 patients there were only 25 pat
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