Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.
In this study a new ligand ,(potassium 2-carbomethoxy amino-5-trithiocarbonate 1,3,4-thiadiazole) (L) has been prepared from 2-carbomethoxy amino-5-mercapto 1,3,4-thiadiazole with CS2 in alkali media . The product has been isolated and characterized by appropriate physical measurements, vibrational and electronic spectroscopy. The ligand was used to prepare a number of complexes with some metal ions Co(II), Ni(II) and Cu(II). These complexes have been characterized by FT-IR, UV-Vis spectra, molar conductivity, magnetic susceptibility, melting points and atomic absorption measurements. The nickel and copper complexes have an octahedral geometry while cobalt complex has a tetrahedral geometry. The nature of bonding between the metal ion
... Show MoreBiodiesel production process was attracted more attention recently due to the surplus quantity of glycerol (G) as a byproduct from the process. Glycerol Utilization must take in to consideration to fix this issue also, to ensure biodiesel industry sustainability. Highly amount of Glycerol converted to more benefit material Glycerol carbonate (GC) was one of the most allurement compound derived from glycerol by transesterification of glycerol with dimethyl carbonate (DMC). Various parameters have highly impact on transesterification was investigated like catalyst loading (1-5) %wt., molar ratio of DMC: glycerol (5:1 – 1:1), reaction time (30 - 150) min and temperature (40 – 80) ᴼC. The Optimum glycerol carbonate yie
... Show MoreIn this study, the possible protective effects of daidzein on ifosfamide-induced neurotoxicity in male rats were examined by the determination of changes in selected oxidant–antioxidant markers of male rats’ brain tissue.
Twenty-eight (28) apparently-healthy Wistar male rats weighing (120-150gm) allocated into 4 groups (n=7) were used in this study. Rats orally-administered 1% tween 20 dissolved in distilled water/Control (Group I); rats were orally-administered daidzein suspension (100mg/kg) for 7 days (Group II); rats intraperitoneally-injected with a single dose of ifosfamide (500 mg/kg) (Group III); rats orally-administered for 7 days with the daidzein (100mg/
... Show MoreBackground: Characterization of the ovarian masses preoperatively is important to inform the surgeon about the possible management strategies. MRI may be of great help in identifying malignant lesion before surgery. Diffusion Weighted Imaging (DWI) is a sensitive method for changes in proton of water mobility caused by pathological alteration of tissue cellularity, cellular membrane integrity, extracellular space perfusion, and fluid viscosity.
Objective: to study the diagnostic accuracy of DWI in differentiation between benign and malignant ovarian masses.
Type of the study:Cross-sectional study.
Methods: this study included 53with complex
... Show MoreBackground: Obesity represents a clear and
present danger to the health of children and
adolescents. Its prevalence among American
youth has doubled in the past 3 decades, and
there are now more overweight and obese
adults in the United States than adults of
normal weight.
Objectives of the study:
1- Finding whether screen watching among
adolescents has an effect on increasing
prevalence overweight and obesity.
2- The effect of other variables like physical
activity, eating in front of screen, eating under
stress on obesity and overweight among the
subjects sample.
Patients &Methods: During 3 months period a
cross sectional survey was conducted on 4
high schools at Baghdad with total
the association between celiac disease and viral infection
In the current study, two sites were selected from the city of Adhamiya, central Baghdad. The first site is the Adhamiya Corniche, which includes a sample of river water and the second includes domestic sewage in the same area. The total density of benthic invertebrates was 775 ind/m2, which is divided into 15 taxa. Biological indices were found, such as the stability index, the abundance index, the biodiversity index (Shannon’s index), the homogeneity index, and the invader’s guide. The result showed an increase in the density of benthic invertebrates, as well as an increase in the diversity of these organisms.
The negative impact of oral diseases on the function, economy, and general health of the population is well‐documented. In the last decades, evidence linking increased expression of depression and oral diseases/conditions has significantly increased. The aim of this study is to assess the association between oral disease/conditions and self‐reported symptoms of depression individuals.
A specially designed questionnaire was distributed via social media for 1 week. It consisted of two main sections; the first section was dedicated to collect demographic variables and self‐reported symptoms