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.
Abstract
Natural gas is characterized by features that made from it a fuel and a raw material for many industries. Deepening its position as a favorite fossil supplier between other types of fossil fuel is the efficiency, diversity of its uses, low costs and compatibility with the environment which leads to increasing of its uses then increased global demand. So, the natural gas must take its place as an important resource in Iraq and participate the oil in the economic development process of building and financing of the general budget.
Iraq is planning to continue of increasing the export capacity of raw oil to meet ambitious production targets emanating from the mai
... Show MoreThe present work aims to study the efficiency of using aluminum refuse, which is available locally (after dissolving it in sodium hydroxide), with different coagulants like alum [Al2 (SO4)3.18H2O], Ferric chloride FeCl3 and polyaluminum chloride (PACl) to improve the quality of water. The results showed that using this coagulant in the flocculation process gave high results in the removal of turbidity as well as improving the quality of water by precipitating a great deal of ions causing hardness. From the experimental results of the Jar test, the optimum alum dosages are (25, 50 and 70 ppm), ferric chloride dosages are (15, 40 and 60 ppm) and polyaluminum chloride dosages were (10, 35 and 55 ppm) for initial water turbidity (100, 500 an
... Show MoreThe art has been turned its subject in the post modern thinking . this turning is aresult to the turning in the role of the art it self. Across its history the art was basing its subject on a universal unite it the phenomenenon which is the most elevated . that the artist try to activate the role of the subject as a axial which compose the plastic art them. Because of the history of art full with subjects which consider in alarg part of it, have relation ship with elite and aesthetics , and from the begening of renaissance the central activity of the art was based on opoint which has concentrated reaction or it going in away belong to the state in that time.so renaissance was in relegous axial and romantisim on a dream axial, classisisim
... Show MoreThe Legend between reality and its future Treatment in threatre analytics study
The security environment for Northeast Asia is extremely important, as it includes most of the international actors (United States of America, China, Russian Federation and Japan), which gives the nature of the interactions of these forces a special importance for the region.
Because of the multiplicity of policies and interests of the active forces in the region, the result has been an unstable regional environment where the interests of the major powers often clash repeatedly on many related issues, which is coupled with the growing efforts of many powers to adopt policies that differ from what they did in the past This resulted in different patterns of relations, which were mainly characterized by competition over regional lea
... Show MoreThe purpose of this research is to design a list of the scientific and moral values that should be found in the content of the computer textbook for the second intermediate grade, as well as to analyze the content of the above- mentioned book by answering the following question:
What is the percentage of availability of scientific and moral values in the content of the computer textbook for Second Intermediate grade issued by the Iraqi Ministry of Education / the general directorate of the curriculum, for the academic year (2017-2018)?
In order to achieve the research objectives, the descriptive method (content analysis method) was adopted. The research community has been iden
... Show MoreFood comes after air and water in terms of importance in the survival of human beings, In addition, it is the support and strength of health and support, if lost or destroyed man would die or get sick and become a heavy burden on himself and his society. Food, like other sources of life, is subject to various risks and corruption comes from countless sources. Among these dangers is the result of spontaneousness, lack of knowledge or compulsion due to the interaction of variables beyond the will of the producer and the consumer, such as pollution of water, air and environment and their reflection on food consumed by people. However, we can’t deny that some reasons of corruption are intentional and resulting from a planning in advance in
... Show MoreThe issue of Palestinian prisoners inside the prisons of the Israeli occupation is considered
a humanitarian issue par excellence، as it affects every Palestinian family as a
result of the absence of a husband، wife or son.
Almost no Palestinian house is vacant without one or more prisoners، and even women،
children and the elderly are not spared from these arrests.
The problem of the study was to identify the role of public relations in the Ministry
of Detainees and Ex-Prisoners Affairs in educating the Palestinian public about the
issue of prisoners، the nature of this role and the means used to bring support and
solidarity with this important and sensitive issue through the applied study on the
employee
Sovereign wealth funds have attracted the attention of the governments of the oil and non-oil countries alike, with a variation of the size of those funds to those states, based on the size of the financial surpluses resulting from Alriadat oil or foreign reserves, or state revenues for other sovereign assets. Raj use these funds remarkably during the financial crises the world has seen, including the crisis of 2008-2007., And Iraq is a oil-producing countries, which has the third largest reserves of crude oil (Crude Oil) at the level of the Arab world and of 140 300)) million barrels after Saudi Saudi Arabia and the Islamic Republic of Iran, and the fourth reserves of crude oil in the world after issued Venezuela to the reserve
... Show MoreThe heavy metal cadmium is extremely harmful to both humans and animals. Zinc supplementation protects the biological system and reduces cadmium-induced toxicity. This study aimed to determine whether zinc chloride (ZnCl2) could protect male mice with the damaged liver induced by cadmium chloride (CdCl2). The protective role of zinc chloride and expression of the metallothionein (MT), Ki-67, and Bcl-2 apoptotic proteins in hepatocytes were studied after subchronic exposure of mice to cadmium chloride for 21 days. Thirty male mice were randomly categorized into 6 groups (5 mice/group) as follows: a control group that did not receive any treatment, a group given ZnCl2 at 10 mg/kg alone, and two groups received ZnCl2 (10 mg/kg) i
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