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.
The synthesis of complexes for (Ca+2, Co+2, Ni+2, Cu+2, Zn+2, Cd+2 and Hg+2) with new ligand (5-C-dimethyl malonyl-pentulose-γ-lactone-2,3-enedibenzoate) (L) have been successfully prepared and characterized by (1H and 13CNMR, FTIR, (U.V-Vis) spectroscopy, Atomic absorption spectrophotometer (A.A.s), Molar conductivity measurements and Magnetic moment measurements, and the following general formula has been given for the prepared complexes [M(L)Cl2] where M = (Ca+2, Co+2, Ni+2, Cu+2, Zn+2, Cd+2, Hg+2), L = (5-C-dimethyl malonyl-pentulose-γ-lactone-2,3-enedibenzoate).
Stable isotopes 18O/16O and 13C/12C in the carbonate rocks of the Mishrif Formation are examined here to define the depositional characters in the basin includes paleo temperatures and paleo depth. The Mishrif formation (Cenomanian – Early Turonian) has extensive distribution in Iraq and Middle East. Mishrif Formation composed of organic detrital limestone. Four boreholes in four oilfields, Noor – well (11), Amarah – well (14), Buzurgan – well (24), Halfaya – well (8), in south east of Iraq have been studied. The studied samples have negative δ18O isotope values studied well, with Average (-4.11‰), (-4.47‰), (-4.48‰), (-4.18‰) in the studied wells res
... Show MoreThe influx of data in bioinformatics is primarily in the form of DNA, RNA, and protein sequences. This condition places a significant burden on scientists and computers. Some genomics studies depend on clustering techniques to group similarly expressed genes into one cluster. Clustering is a type of unsupervised learning that can be used to divide unknown cluster data into clusters. The k-means and fuzzy c-means (FCM) algorithms are examples of algorithms that can be used for clustering. Consequently, clustering is a common approach that divides an input space into several homogeneous zones; it can be achieved using a variety of algorithms. This study used three models to cluster a brain tumor dataset. The first model uses FCM, whic
... Show MoreBackground: Periodontitis (PD) is well-known chronic disease affecting the periodontal ligament and alveolar bone, Osteoarthritis (OA) is a chronic joint disease with compound reasons characterized by synovial inflammation, subchondral bone remodeling, also the formation of osteophytes, that cause cartilage degradation. Chronic periodontitis and osteoarthritis are considered widely prevalent diseases and related to tissue destruction due to chronic inflammation in general health and oral health. The aim of this study is todetermine the association of chronic periodontitis and osteoarthritits in patients by analysing tumor necrosis factor alpha TNFα and high sensitive c-reactive protein (hsCRP) in the serum. Materials and Method: A tot
... Show MoreThis study designed to examine association between-174G/C polymorphism of interleukin-6 gene and phosphate, calcium, vitamin D3, and parathyroid hormone levels in Iraqi patient with chronic kidney disease on maintenance hemodialysis. Seventy chronic renal failure patients (patients group) and 20 healthy subjects (control group) were genotyped for interleukin-6 polymorphism and genotyping was performed by conventional polymerase chain reaction-restriction fragment length polymorphism. No significant differences in phosphate levels were observed in patients and control with different interleukin-6 genotypes. Control had non-significant differences in calcium levels, while patients with GG and CG genotypes displayed significant e
... Show MoreThis study is the first investigation in Iraq dealing with genotyping of
Background: Orthodontic force is considered to stimulate cells in the periodontium to release many mediators such as cytokines which play a responsible role for periodontal and alveolar bone remodeling, bone resorption and new bone deposition. Aim of this study was carried out to estimate changes of the (interleukin-one beta, tumor necrosis factor – alpha and C-reactive protein) levels in unstimulated whole saliva during the leveling stage of orthodontic tooth movement. Materials and methods: The sample consisted of thirty adult patients (12 males and 18 females) with ages ranges (19-23) years. Each sample had Class I and Class II malocclusion dental classification and required bilateral extraction of their maxillary first premolars, und
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