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.
In this work, excess properties (eg excess molar volume (VE), excess viscosity (ȠE), excess Gibbs free energy of activation of viscos flow (ΔG* E) and molar refraction changes (ΔnD) of binary solvent mixtures of tetrahydrofurfuryl alcohol (THFA) with aromatic hydrocarbons (benzene, toluene and p-xylene) have been calculated. This was achieved by determining the physical properties including density ρ, viscosity Ƞ and refraction index nD of liquid mixtures at 298.15 K. Results of the excess parameters and deviation functions for the binary solvent mixtures at 298.15 K have been discussed by molecular interactions that occur in these mixtures. Generally, parameters showed negative values and have been found to fit well to Redlich-Kister
... Show Moreone of the most important consequences of climate change is the rise in sea levels, which leads to the drowning of some low-lying island states, which leads to them losing the elements of statehood and thus affecting their status as a state, this resulted in several proposals made by the jurisprudence of international law to solve this issue, perhaps the most important of which is the idea of the government in exile, and the proposal to continue recognition of submerged countries, in a way that makes it possible to talk about a new concept of states represented by deterritorialized states, all of which are ultimately proposals that contain great difficulties that hinder their implementation in reality.
Construction is a hazardous industry with a high number of injuries. Prior research found that many industry injuries can be prevented by implementing an effective safety plan if prepared and maintained by qualified safety personnel. However, there are no specific guidelines on how to select qualified construction safety personnel and what criteria should be used to select an individual for a safety position in the United States (US) construction industry. To fill this gap in knowledge, the study goal was to identify the desired qualifications of safety personnel in the US construction industry. To achieve the study goal, the Delphi technique was used as the main methodology for determining the desired qualifications for constructio
... Show MoreBackground: The bond strength of endodontic sealers with dentin is a very important property for maintaining the integrity and seal of the root canal filling. The aim of this study was to evaluate and compare the effect of various irrigants (QMix, 17% EDTA and 2.5% NaOCl) on the push-out bond strength of AH plus and Bioceramic sealers. Materials and methods: Forty eight freshly extracted maxillary first molars human teeth with striaght palatal root were used in the study. The collected samples were randomly divided into three groups of equal sample size (n=16), according to the final irrigation regimen as follows: Group (1): QMix 2 in 1, Group (2): 17% ethylenediaminetetraacetic acid, Group (3): 2.5% sodium hypochloride. All samples were
... Show MoreThe Reversed Phase High Performance Liquid Chromatography (RP-HPLC) has been used for the separation of Poly aromatic hydrocarbons(PAHs) by using column Reprosil 100 C 18 which was found to be a suitable one for this purpose. The result showed that using mobile phase of (Acetonitrile-water) Reversed Phase HPLC , flow rate of (1.2 ml/min) , column temperature (30CËš) and wave length of (254nm), give a complete separation with a good resolution . The total separation time was less than 20 min. The result of the study showed that the vegetables of Baghdad city were polluted by poly aromatic hydrocarbons(PAHs) in different places where samples taken because of drainage of the heavy water ,ind
... Show MoreThe Reversed Phase High Performance Liquid Chromatography (RP-HPLC) has been used for the separation of Poly aromatic hydrocarbons(PAHs) by using column Reprosil 100 C 18 which was found to be a suitable one for this purpose. The result showed that using mobile phase of (Acetonitrile-water) Reversed Phase HPLC , flow rate of (1.2 ml/min) , column temperature (30CËš) and wave length of (254nm), give a complete separation with a good resolution . The total separation time was less than 20 min. The result of the study showed that the vegetables of Baghdad city were polluted by poly aromatic hydrocarbons(PAHs) in different places where samples taken because of drainage of the heavy water ,industrial trash and trash of oil colanders. -
... Show MoreThe nature of interstellar matter has been explained by presenting a model consists of organic and inorganic materials mixture in the wavelength range (9-12) μm.
Laboratory samples of different concentrations of these materials were prepared and examined by using FTIR spectrometer device. Results of spectra for these samples are compared with observation of Trapezium nebula in the same wavelengths range. The best mixture model found to fit with observation is a sample consists of:11.96 % (Diatom silica (98% pure silica)) + 14.35 % (Carbon (C)) +27.63 % (Tryptophan amino acid) + 46.06 % (Tyrosine amino acid), this are done using convolution technique. Interstellar matter could be explained biologically, as the contribution of organic
Synthetic anti-TB drugs are being used to treat tuberculosis (TB) as they are effective, however, they are accompanied by many side effects. The disease has remained largely uncured till date. The use of plant extracts or phytochemicals along with the anti-TB drugs is a very attractive strategy to make the treatment more effective as phytochemicals have no side-effects, are much less toxic than synthetic anti-TB drugs, are safe to use and most importantly, do not produce resistant strains as opposed to synthetic anti-TB drugs. Approximately 420,000 plant species have been identified globally and among them only a few have been explored for their therapeutic potential. Traditional medicine in different parts of the world has employed crud
... Show MoreIn this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactan
... Show MorePurpose: To evaluate the effect of different surface treatments on shear bond strength between dentin and IPS e.max lithium disilicate glass-ceramic. Materials and Methods: Eighteen extracted third molars were embeded in epoxy resin. The tooth was sectioned vertically in mesiodistal direction using a low speed hard tissue microtome. The buccal and lingual surfaces of each section were ground flat using 600 grit Silicone carbide paper. Eighteen ceramic discs consisted of lithium disilicate glass-ceramic were prepared with a diameter of 4.7mm and height of 2.2mm. The discs were divided in two groups (n=10): (1) IPS e.max treated with hydrofluoric acid and Monobond Plus (MBP) and (2) IPS e.max treated with Monobond Etch &Prime (MBEP). The toot
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