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.
The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os3H3) reveals the absence of any critical points and bond paths connecting any pairs of O
... Show MoreBackground: This study was conducted to assess the effects of various beverages on the shear bond strength of light-cured orthodontic composite used to bond stainless steel orthodontic brackets on human teeth and to determine the site of bonding failure of this material. Materials and Methods: Fifty extracted human premolars were selected and randomly divided into five equal groups each with 10 teeth according to the beverage type (Control, One Tiger, Milk, Green tea and Coffee). After bonding, the teeth were immersed in specific beverages for 5 minutes twice daily with equal intervening intervals then washed and stored in distilled water at 37º C for the reminder of the day. The process was carried out for 30 days. The samples were then
... Show MoreAchieve breastfeeding book and theft book
To the end of the door cut the way of the manuscript
Sailing Forum for Sheikh Ibrahim bin Mohammed Halabi
(T: 659 H)
Challenges facing the transition of traditional cities to smart: Studying the challenges faced by the transition of a traditional area such as Al-Kadhimiya city center to the smart style
The aim of the research is to know the level of time management application and its impact on the performance of the job, a survey search in the general company for communication and information technology and provide recommendations that help employees to optimize the use of time and improve performance, which is an important element in controlling the various functions of the company. In order to achieve the objectives of the research, the questionnaire was based on two main variables and distributed to a random sample of (44) employees in the company out of (308) employees, thus the proportion of the sample (14%). After collecting the samples from the sample, there are (6) incomplete forms that have been retri
... Show MoreThis research is an attempt to study aspects of syntactic deviation in AbdulWahhab Al-Bayyati with reference to English. It reviews this phenomenon from an extra-linguistic viewpoint. It adopts a functional approach depending on the stipulates of systemic Functional Grammar as developed by M.A.K. Halliday and others adopting this approach. Within related perspective, fairly’s taxonomy (1975) has been chosen to analyze the types of syntactic deviation because it has been found suitable and relevant to describe this phenomenon. The research hypothesizes that syntactic deviation is pervasive in Arabic poetry, in general and in Abdul-Wahhab Al-Bayyati Poetry in specific, and can be analyzed in the light of systemic Functional Grammar
... Show MoreThis research aims to predict the value of the maximum daily loss that the fixed-return securities portfolio may suffer in Qatar National Bank - Syria, and for this purpose data were collected for risk factors that affect the value of the portfolio represented by the time structure of interest rates in the United States of America over the extended period Between 2017 and 2018, in addition to data related to the composition of the bonds portfolio of Qatar National Bank of Syria in 2017, And then employing Monte Carlo simulation models to predict the maximum loss that may be exposed to this portfolio in the future. The results of the Monte Carlo simulation showed the possibility of decreasing the value at risk in the future due to the dec
... Show MoreThe migration from IPv4 to IPv6 can not be achieved in a brief period, thus both protocols co-exist at certain years. IETF Next Generation Transition Working Group (NGtrans) developed IPv4/IPv6 transition mechanisms. Since Iraq infrastructure, including universities, companies and institutions still use IPv4 protocol only. This research article tries to highlight, discuss a required transition roadmap and extend the local knowledge and practice on IPv6. Also, it introduces a prototype model using Packet tracer (network simulator) deployed for the design and implementation of IPv6 migration. Finally, it compares and evaluates the performance of IPv6, IPv4 and dual stack using OPNET based on QoS metrics such as throughput, delay and point to
... Show MoreThe target of this study was to study the natural phytochemical components of the head (capsule) of Cynara scolymus cultivated in Iraq. The head (capsule) of plant was extracted by maceration in70% ethanol for 72 hours, and fractioned by hexane, chloroform and ethyl acetate. Preliminary qualitative phytochemical screening was performed on the ethyl acetate fraction for capsule was revealed the presence of flavonoid and aromatic acids. These were examined by (high -performance liquid chromatography) (HPLC diodarray), (high- performance thin-layer chromatography)(HPTLC).
Flavonoids were isolated by preparative layer chromatography and aromatic acid was isolated by preparative high-
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