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.
Research Summary
In The Name of Allah Most Gracious Most Merciful
The word injustice and its derivatives were repeated in the Holy Qur’an in several places, approximately (154) times. This is due to the severity of its danger, and that the most dangerous thing that our Islamic nation suffers from in our time is; It is injustice in all its forms and types, so we should all have an honest review of the sincere change in the right direction, and uncover cases of injustice and explain their causes and causes, and work to treat them and rid the wrongdoers of their injustice, and help them to correct their condition. To reveal their grievances and explain their causes and causes, and work to remedy them, and support them and mi
... Show MoreWithin this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO–LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A1–A4). Therefore, based on
... Show MoreThe research aims for the study about Ibn Tulun's personal and scientific biography to the
scholar, scientist and historian Ibn Tulun Shams Id- Din Mohammad Ibn Ali al-Dimashqi al-
Salihi (953 A.H. / 1546 A.D.) Ibn Tulun was a prominent Muslim historian in Blad al-
Sham.
At the first deals with Ibn Tulun's personal biography, author's name, Lineage, and
nickname, his nativity; his upbringing, and edification, his moral character, Finally, his death.
As to Ibn Tulun's scientific biography, at the first deals with his initiation into education
and learning , sheds light on his tutors and his authorities , scientific stations and travels , his
scholarly status , and Ibn Tulun's alumni or his students .
Background: The aim of this study was to comparatively evaluate the push out bond strength (PBS) of root canal fillings using four different obturation techniques (single cone (SC), cold lateral compaction (CLC), continuous wave (CW), and carrier based gutta percha (CBG)). Materials and Methods: Forty mandibular premolar decoronated and instrumented with rotary ProTaper to F3 then teeth were divided randomly into 4 groups of 10 teeth for each as follow: group (I) single- cone obturation with matched-taper gutta-percha, group (II) cold lateral compaction technique, group (III) continuous wave of obturation technique, and group( IV) carrier based gutta-percha technique. Zinc oxide eugenol (ZOE) sealer was used as a root canal sealer for the
... Show MoreObjectives: This study aimed to evaluate and compare the effect of plasma treatment versus conventional treatment on the micro shear bond strength (μSBS), surface roughness, and wettability of three different CAD/CAM materials. Materials and methods: Sixty cylindrical specimens (5 mm diameter ×3 mm height) were prepared from three different CAD/CAM materials: Group A: Zirconia, Group B: Lithium disilicate, and Group C: Resin nano-ceramic. Each group was subdivided into two subgroups according to surface treatment used: Subgroup I: Conventional treatment, zirconia was sandblasted with Al2O3, while lithium disilicate and resin nano-ceramic were etched with hydrofluoric acid. Subgroup II: Plasma treatment, the surface of each material was tr
... Show MoreTetradentate complexes type [M (HL) 2] were prepared from the reaction of 2-hydroxy -1, 2-diphynel-ethanone oxime [H2L] and KOH with ( Mn II, Fe II, Co II, Ni II , Cu II and Hg II ), in methanol with (2:1) metal: ligand ratio. The general formula for Cu II and Mn II complexes are [M (HL) 2 Cl.H2O] K, for Co II [Co (HL) 2. H2O] and [M (HL) 2] for the rest of complexes. All compounds were characterised by spectroscopic methods, I.R, U.V-Vis, H.P.L.C, atomic absorption and conductivity measurements chloride content. From the data of these measurements, the proposed molecular structures for Fe II and Hg II complexes are tetrahedrals, while Mn II and Cu II complexes are octahedrals, Ni II complex adopting square planar structure and the complex
... Show MoreEight different Dichloro(bis{2-[1-(4-R-phenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})iron(II) compounds, 2–9, have been synthesised and characterised, where group R=CH3 (L2), OCH3 (L3), COOH (L4), F (L5), Cl (L6), CN (L7), H (L8) and CF3 (L9). The single crystal X-ray structure was determined for the L3 which was complemented with Density Functional Theory calculations for all complexes. The structure exhibits a distorted octahedral geometry, with the two triazole ligands coordinated to the iron centre positioned in the equatorial plane and the two chloro atoms in the axial positions. The values of the FeII/III redox couple, observed at ca. −0.3 V versus Fc/ Fc+ for complexes 2–9, varied over a very small potential range of 0.05 V.
... Show MoreThe aim of this study is to evaluate oxidative stress in diabetes mellitus (DM) Type1 by the measurement of Glucose-6-phosphate Dehydrogenase (G-6-PD), an enzyme expressed in human RBCs, is important in the generation of reduced glutathione which is the key product in oxidative stress controls. The Study was carried on 80 samples of blood and serum of National Diabetes Center (NDC). The study groups under fasting conditions and they divided as:20 samples of diabetes mellitus patients without complications and 20 samples of diabetes mellitus with cardiovascular (CV) complications and 20 samples of diabetes mellitus with Nephropathy (Neph) complications compared with 20 control group with average age (13-67) years.. The results sh
... Show MoreABSRTACT Background: Soft liner material is become important in dental prosthetic treatment. They are applied to the surface of the dentures to achieve more equal force distribution , reduce localized pressure and improve denture retention by engaging undercut . So the aim of the study is to evaluate the effect of different surface treatment by air-abrasion AL2O3 and laser treatment with CO2 laser on improving the shear bond strength of the denture liner to acrylic denture base material . Materials and methods: the 30 specimens of heat cured acrylic denture base material (high Impact acrylic )and heat cured soft liner (Vertex ,Nether Lands )were prepared for this study .They were designed and divided according to type of the s
... Show MoreRecords of two regionalized variables were processed for each of porosity and permeability of reservoir rocks in Zubair Formation (Zb-109) south Iraq as an indication of the most important reservoir property which is the homogeneity , considering their important results in criterion most needed for primary and enhanced oil reservoir .Z and F tests that were calculated for the two above mentioned properties of pair units of Zubair Formation have shown the difference in depositional energy and different diagenesis between units IL and AB , DJ and AB , and the similarity in grains size , sorting degree , depositional environment and pressure gradients between IL and AB units , LS and IL units ; also the difference in the properties above betw
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