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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

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
Sun Dec 01 2024
Journal Name
The Medical Journal Of Tikrit University
ChemiluminescenceMicroparticle Immunoassay in the Diagnosis of Hepatitis C Virus among Patients on Hemodialysis: A Comparative Study

Browse Iraqi academic journals and research papers

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
The classification of fetus gender based on fuzzy C-mean using a hybrid filter

This paper proposes a new approach, of Clustering Ultrasound images using the Hybrid Filter (CUHF) to determine the gender of the fetus in the early stages. The possible advantage of CUHF, a better result can be achieved when fuzzy c-mean FCM returns incorrect clusters. The proposed approach is conducted in two steps. Firstly, a preprocessing step to decrease the noise presented in ultrasound images by applying the filters: Local Binary Pattern (LBP), median, median and discrete wavelet (DWT),(median, DWT & LBP) and (median & Laplacian) ML. Secondly, implementing Fuzzy C-Mean (FCM) for clustering the resulted images from the first step. Amongst those filters, Median & Laplace has recorded a better accuracy. Our experimental evaluation on re

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Publication Date
Sun Mar 04 2012
Journal Name
Baghdad Science Journal
C-Reactive Protein and Cholesterol level In Male Type 2 Diabetic Patients.

Elevated C-Reactive Protein (CRP) level in serum is a risk factor for type 2 diabetes ,this relationship is likely to be the cause it means elevated CRP leads to T2D in future . Our objective was to examine CRP in male Type 2 Diabetes(T2D) patients in different age ,we studied 120 male subjects divided to two groups according to their age. First group A age (31 - 40) year old ,60 person )30 control & 30 T2D patients(,3 person for each same age: second group B age (41 – 50) years old ,60 person )30 control & 30 T2D patients(,3 person for each same age. We examined blood sugar ,cholesterol and CRP in each group. and we toke the mean of samples in the same age in each data in all the 4 groups. Our data shows that CRP

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
'I-V Characteristic and Crystal Structural Of a-As/c-Si Heterojunctions

In this research the a-As flims have been prepared by thermal evaporation with thickness 250 nm and rata of deposition r_d(1.04nm/sec) as function to annealing temperature (373 and 473K), from XRD analysis we can see that the degree of crystalline increase with T_a, and I-V characteristic for dark and illumination shows that forward bias current varieties approximately exponentially with voltage bias. Also we found that the quality factor and saturation current dependence on annealing temperatures.

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Publication Date
Fri Jun 23 2023
Journal Name
Cumhuriyet Dental Journal
The effectiveness of continuous versus sequential chelation in the removal of smear layer and their influence on push-out bond strength of Bio-C sealer (An in vitro study)

Objectives: Successful endodontic treatment outcome requires effective shaping and cleaning of root canals. This study aims to evaluate the smear layer removal after continuous chelation (CC) ) NaOCL\HEDP( and sequential chelation (SC) )NaOCL\EDTA( and their influence on the push-out bond strength (POBS) of Bio-C sealer. Materials and Methods: Palatal roots of the maxillary first molar (n=72) were divided into four groups (n=18) as follows: 3% NaOCL, SC: 3% NaOCL followed by 17% EDTA, CC: 3% NaOCL \9% HEDP and Distilled water. Thirty-two roots (n=8/group) were split longitudinally for smear layer evaluation using SEM. Forty roots were obturated with Guttapercha and Bio-C sealer using a single cone technique. Thre

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Publication Date
Wed Dec 30 2009
Journal Name
Iraqi Journal Of Physics
Study the Effect of annealing temperature on the Structure of a-Se and Electrical Properties of a-Se/c-Si Heterojunction

In this work Study effect of annealing temperature on the Structure
of a-Se and electrical properties of a-Se/c-Si hetrojunction have been
studied.The hetrojunction fabricated by deposition of a-Se film on c-
Si using thermal evaporation.
Electrical properties of a-Se/ c-Si heterojunction include I-V
characteristics, in dark at different annealing temperature and C-V
characteristics are considered in the present work.
C-V characteristics suggested that the fabricated diode was
abrupt type, built in potential determined by extrapolation from
1/C2-V curve. The built - in potential (Vbi) for the Se/ Si System
was found to be increase from 1.21 to 1.62eV with increasing of
annealing temperature

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Publication Date
Sat Dec 24 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
The Effect of TNF-Alpha Gene Polymorphisms At -376 G/A, -806 C/T, and -1031 T/C on The Likelihood of Becoming a Non-Responder to Etanercept in A Sample of Iraqi Rheumatoid Arthritis Patients

Tumor necrosis factor-alpha (TNF-α) antagonists’ therapy are expensive and has a non-responsive rate between 30% to 40% in rheumatoid arthritis patients. Genetic variation plays a vital role in the responsiveness to this type of therapy.The aim of this study is to investigate if the presence of genetic polymorphism in the TNF-α gene promoter region at locations -376 G/A (rs1800750), -806 C/T (rs4248158), and -1031 T/C (rs1799964) affects rheumatoid arthritis patient's tendency to be a non-responder to etanercept.

Eighty RA patients on etanercept (ETN) for at least six months were recruited from the Rheumatology Unit at Baghdad Teaching Hospital. Based on The European League Against Rheumatism response (EULAR) criteria, patient

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Publication Date
Wed Dec 30 2015
Journal Name
Al-kindy College Medical Journal
Evaluation Study of Patients Infected with Chronic Hepatitis C in Iraq

Background: ;Hepatitis C virus (HCV) is a major cause of chronic liver disease. Approximately 85% of patients acutely infected with HCV progress to chronic liver disease with persistence of HCV-RNA for more than 6 months Among patients with chronic HCV infection , 15-20% progress to end-stage liver disease main transmission methods of the virus is by : blood and blood products ; sharing needles and acupuncture .Objective: To evaluate Iraqi patients infected with chronic HCV, including their treatment, and factors that affect their response to treatment .Methods :This study was performed at Gastroenterology and Hepatology hospital in Baghdad from January 2011 to March 2012.The study enrolled 90 patients with HCV Antibody positive (Ab +ve)

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Publication Date
Tue Mar 11 2014
Journal Name
Baghdad Science Journal
'I-V Characteristic and Crystal Structural Of a-As/c-Si Heterojunctions

In this research the a-As flims have been prepared by thermal evaporation with thickness 250 nm and rata of deposition (1.04nm/sec) as function to annealing temperature (373 and 373K), from XRD analysis we can see that the degree of crystalline increase with , and I-V characteristic for dark and illumination shows that forward bias current varieties approximately exponentially with voltage bias. Also we found that the quality factor and saturation current dependence on annealing temperatures.

Publication Date
Sun Dec 04 2011
Journal Name
Baghdad Science Journal
Purification and characterization of Streptococcus pyogenes superantigen (Spe-C)

From 144 specimens of tonsillitis which were collected from patient, (children of 3 -12 year olds) there were 70 isolates beta hemolytic and 28 isolates were identified as S. pyogenes. Sensitivity of S. pyogenes isolates to antibiotics was tested, all isolates were sensitive to amoxicillin and cephaloxia while higher resistant were to erythromycin. One isolate whiche was 100 A had a stable characteristics and produce pyrogenic toxin was chosen for study and it was purified and characterized from the cell free supernatant of S. pyrogenes strain.

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