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.
This research presents a new study in reactive distillation by using consecutive reaction: the saponification reaction of diethyl adipate (DA) with sodium hydroxide solution .
The effect of three parameters were studied through a design of experiments applying 23 factorial design . These parameters were : the mole ratio of DA to NaOH solution (0.1 and 1) , NaOH solution concentration (3 N and 8 N) , and batch time (1.5 hr. and 3.5 hr.) . The conversion of DA to sodium monoethyladipate(SMA)(intermediate product) was the effect of these parameters which was detected . Also , the percentage purity of the intermediate product was recorded . The results showed that increasing mole ratio of DA to NaOHsolutio
... Show MoreBackground: This study was formulated to compare the effect of 5%hydrofluoric acid in comparison to 37%phosphoric acid with and without the application of silane on bond strength of composite to porcelain. Materials and Methods: Specimen preparation was divided in to two phases, metal-disks fabrication (8mm-diameter and 4mm-thickness) and ceramic veneering. Thirty two specimens were prepared, sandblasted with 50 μm aluminum oxide, and divided into four groups of eight samples. Groups I and III were etched with 37%phosphoric acid while groups II and IV were etched with 5%hydrofluoric acid; and groups I and II were silaneted while groups III and IV were not. Heliobond, and resin composite were applied to each specimen using a plastic transpa
... 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 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 Moresolid state reaction technique (SSR) was used to prepare high-Tc phase in superconductors the effect of additional Pb to was investigated it has been found
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 MoreSIFCON is characterized as a construction material of high ductility and very high strength. It is suitable for concrete structures used for special applications. However, the density of SIFCON is much higher than that of Fiber Reinforced Concrete (FRC) due to the need for a large amount of high-density steel fibers. This work examines the split tensile behavior of modified weight slurry infiltrated fiber concrete utilizing a mixture of two types of fibers, steel fiber, and polyolefin fiber. For the investigation, 30 cylinders and 15 cubes were poured. The used volume fraction (V.F) is (6 %) and the use of five series once as each type separately and once a hybrid in proportions of 2/3 polyolefin with 1/3 steel fiber and
... Show MoreGraph is a tool that can be used to simplify and solve network problems. Domination is a typical network problem that graph theory is well suited for. A subset of nodes in any network is called dominating if every node is contained in this subset, or is connected to a node in it via an edge. Because of the importance of domination in different areas, variant types of domination have been introduced according to the purpose they are used for. In this paper, two domination parameters the first is the restrained and the second is secure domination have been chosn. The secure domination, and some types of restrained domination in one type of trees is called complete ary tree are determined.
A new four series of 2,2′-([1,1′- phenyl or biphenyl]-4,4′-diylbis(azanediyl)) bis(N′-((E)-1-(4-alkoxyphenyl) ethylidene) acetohydrazide) [V-XI]a,b and 1,1′-(2,2′-([1,1′- phenyl or biphenyl]-4,4′-diyl bis(azanediyl)) bis- (acetyl)) bis(3-(4-ethoxyphenyl)-1H-pyrazole-4-carbalde hyde) [XII-XVIII]a,b have been synthesized by varying terminal lateral alkoxy chain length (n = 1–3, 5–8), central linkage group (phenyl or biphenyl) and induced pyrazole heterocyclic ring in the main chain. The last two series were synthesized by the cyclization of substituted acetophenone hydrazones with Vilsmeier–Haack reagent (DMF/POCl3) to produce 4-formylpyrazole derivatives. The chemical structures of the synthesized compounds were examine
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