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Reaction pathways and transition states of the C-C and C-H bond cleavage in the aromatic pyrenemolecule - A Density Functional study
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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.

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study the electronic and spectroscopic properties of ALxB7-XN7 Wurtzoids as a function of size and concentration using density functional theory
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Electronic properties including (bond length, energy gap, HOMO, LUMO and density of state) as well as spectroscopic properties such like infrared, Raman scattering, force constant, reduced mass and longitu- dinal optical mode as a function of frequency are based on size and concentration of the molecular and nanostructures of aluminum nitride ALN, boron nitride BN and AlxB7-XN7 as nanotubes has calculated using Ab –initio approximation method dependent on density functional theory and generalized gradient approximation. The geometrical structure are calculated by using Gauss view 05 as a complementary program. Shows the energy gap of ALN, BN and AlxB7-XN7 as a function of the total number of atoms , start from smallest molecule to reached

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Publication Date
Sat Sep 01 2018
Journal Name
J Of Baghdad College Of Dentistry
Serum Tumor Necrosis Factor Alpha and High Sensitive C-Reactiveprotein as Biomarkersin Periodontitis in Iraqi Patients with Osteoarthritis
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Publication Date
Wed Jun 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Assessment of salivary immunoglobulin A, interleu-kin-6 and C-reactive protein in chronic kidney dis-ease patients on hemodialysis and on conservative treatment
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Background: Chronic kidney disease is a gradual loss of kidney function with diabetes and hypertension as the leading cause. Chronic kidney disease is one of these systemic diseases that can affect salivary contents. Aims: This study aimed to assess salivary immunoglobulin A, interleukin-6 and C- reactive protein in chronic kidney disease patients on hemodialysis and those on conservative treatment in comparison with control subjects. Materials and methods: Ninety subjects were included in this study divided into three groups: 30 patients with chronic kidney disease on hemodialysis for at least 6 months ago; 30 patients with chronic kidney disease on conservative treatment and 30 healthy control subjects. Secretory immunoglobulin A, inte

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Publication Date
Tue Feb 01 2022
Journal Name
International Journal Of Nanoscience
Study of the Transition State of SnO<sub>2</sub> Cluster with NO<sub>2</sub> Gas Molecule via Density Functional Theory
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Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO2 clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO2 clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

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Publication Date
Thu May 28 2026
Journal Name
Journal Of Baghdad College Of Dentistry
The Salivary Inflammatory Biomarkers (Interleukin-6, C - reactive protein) in Relation with Caries-Experience among a Group of 12 Year Old Obese Boys
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Background: Obesity and dental caries are multifactorial diseases related to poor eating habits and show a close relationship with the sociodemographic characteristics of individuals presenting these diseases. This research aimed to investigate the severity of dental caries among group of obese boys aged 12 year in relation to salivary interleukin-6 (IL-6) and C-reactive protein (CRP) of unstimulated whole saliva in comparison with normal weighted boys of the same age. Materials and Methods: The study group included 40 obese boys, with an age of 12 year. The control group included 40 normal weighted boys of the same age. The total sample involved for nutritional status assessment using Body Mass Index specific for age and gender according t

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Publication Date
Mon Jan 01 2024
Journal Name
Open Veterinary Journal
Efficiency of C-type natriuretic peptide on improvement of Iraqi local ram’s epididymal sperms
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Background: Fertility plays great role in animal reproduction since high quality semen improves sheep industry reproduction. The current worldwide data revealed the closely related of CNP to reproductive function of rams. Aims: Evaluation the effect of CNP on cooled sperms using the traditional and molecular assays. Methods: Totally, 20 testicular samples were collected, processed to obtain the semen samples and divided into two parts; one treated with the suitable dose of CNP and the otherserved as a control. Sperm samples of both groups were cooled for 3 days and tested at 0 0h, 24h, 48h and 72h. Results: The findings revealed that the suitable dose of CNP-treated sperms was 0.0110-13. Values individual motility, live sperm

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Publication Date
Sat Apr 01 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of 3 - 3 - gem - di - C -Nitromethyl Nucleoside Analogues of Possible Biological Activity
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Synthesis of new nucleoside analogues of the type : 3¢ , 3¢ - gem – di – C – nitromethly , expected to have useful application in the chemotherapeutic treatment of AIDS , cancer and microbial infections. The synthesis involved the condensation of the appropriate sugar derivative ( i.e . 3¢ , 3¢ –  gem – di – C – nitromethly – 1–  ribofuranose ) with nitrogen bases , such as , uracil and theophllin following a multi step scheme starting from diacetone golucose (1) (scheme 1) .The prepared compound were identified by spectroscopic methods ; ir , mass , 1H and 13C nmr.

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Publication Date
Thu May 28 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Correlation between crevicular C-reactive protein level with its serum level in chronic periodontitis patients
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Background: The main purpose of this study is to find if there is any correlation between the level of C-reactive protein (CRP) in gingival crevicular fluid with its serum level in chronic periodontitis patients and to explore the differences between them according to the probing depth. Materials and methods: Forty seven male subjects enrolled in this study. Thirty males with chronic periodontitis considered as study group whom further subdivided according to probing depth into subgroup 1 with pocket depth ≤6mm, subgroup 2 with pocket depth >6mm. The other 17 subjects considered as controls. For all subjects, clinical examination where done for periodontal parameters plaque index (PLI), gingival index (GI), bleeding on probing (BOP),

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Publication Date
Sun Mar 02 2008
Journal Name
Baghdad Science Journal
Effect of Some Fungal Pathogen and Some Storage Treatments on Tomato and Cucumber Fruits Under Cold Storage (8? C)
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In study carried out in the cold storage in college of Agric./Univ. of Baghdad at 8 ? C. shows that Alternaria , Pencillium , Rhizoctonia , Mucor , are the fungi that causes tomato fruits decay. This is the first record of Rhizoctonia and Mucor as a Tomato fruits rot under 8º c in Iraq. There is no fungal infection on cucumber fruits under 8 ? C. . Waxing tomato fruits reduced the severity of the fungi infection and gave shelflife (19 days) under 8 ? C. There is an infection with Mucor was found in tomato fruits kept in perforated polyethylene bages with 16 bores prevent the infection and the lowest severity and frequency of infection was found in waxed tomato fruits. Part of M.Sc thesis of the Second author.

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Publication Date
Fri Jan 01 2016
Journal Name
The Journal Of The College Of Basic Education
Polymorphism of IL-4 -590 (C>T) gene in Iraqi children with Type 1 Diabetes Mellitus
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This study included 50 blood serum samples that collected from children with age ranged between 7-12 years. Thirty five samples collected from children with Type 1 Diabetes Mellitus (T1D), and 15 blood serum samples collected from healthy children as a control sample. The polymorphism of IL-4 -590 (C>T) gene, which amplified by using amplification refractory mutation system (ARMS-PCR) was showed high percentage of C allele frequency in T1D patients sample in comparison with T allele frequency, and the C allele revealed as etiological faction with risk by having T1D disease, whereas the T allele showed high frequency from the C allele frequency in control sample, and the T allele revealed as preventive faction from infection by this disease.

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