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.
New metal ion complexes were synthesized with the general formula; K[PtLCl4], [ReLCl4] and K[ML(Cl)2] where M = Pd(II), Cd(II), Zn(II) and Hg(II), from the Azo ligand (HL) [2-Hydroxy-3-((5-mercapto-1,3,4-thiadiazol-2-yl)diazenyl)-1-naphth aldehyde] (HL) the ligand was synthesized from (2-hydroxy-1-naphthaldehyde) and (5-amino-1,3,4-thiadiazole-2-thiol). The ligand and its metal complexes are characterized by phisco- chemical spectroscopic techniques (FT.IR, UV-Vis and Mass spectra, elemental analysis, molar conductivity, Atomic Absorption, Chloride contain and magnetic susceptibility). The spectral data suggest that the (HL) behaves as a bidentate ligand in all complexes. These studies revealed tetrahedral geometries for all metal complexes
... Show MoreBiodiesel can be prepared from various types of vegetable oils or animal fats with the aid of a catalyst.
Calcium oxide (CaO) is one of the prospective heterogeneous catalysts for biodiesel synthesis. Modification
of CaO by impregnation on silica (SiO2) can improve the performance of CaO as catalyst. Egg shells and rice
husks as biomass waste can be used as raw materials for the preparation of the silica modified CaO catalyst.
The present study was directed to synthesize and characterize CaO impregnated SiO2 catalyst from biomass
waste and apply it as catalyst in biodiesel synthesis. The catalyst was synthesized by wet impregnation
method and characterized by x-ray diffraction, x-ray fluorescence, nitr
Regression Discontinuity (RD) means a study that exposes a definite group to the effect of a treatment. The uniqueness of this design lies in classifying the study population into two groups based on a specific threshold limit or regression point, and this point is determined in advance according to the terms of the study and its requirements. Thus , thinking was focused on finding a solution to the issue of workers retirement and trying to propose a scenario to attract the idea of granting an end-of-service reward to fill the gap ( discontinuity point) if it had not been granted. The regression discontinuity method has been used to study and to estimate the effect of the end -service reward on the cutoff of insured workers as well as t
... Show MoreOn 2-9th April 2001 the Energetic and Relativistic Nuclei and Electron (ERNE)
instrument on the Solar and Heliospheric Observatory (SOHO) observed three
gradual solar energetic particle (SEP) events separated by 9 hour and 7days
respectively, in association with three effective solar flares and coronal mass
ejections (CMEs).
In this paper, a study of MESEP events was considered. As the definition of this
phenomenon suggested there might be many sources for each MESEP event. This
event has been examined in order to view the different sources that might relate to
suspected accelerator of the SEPs. A careful analysis for the spectra and associated
emission with such eruptions was made. Soft X-ray emission was obse
Generally, the academic facilities necessitate specific criteria to be under the regional standards such as creative leaders, and a positive climates that induce to create an organizational culture within the academic institution. Consequently, these variables promote to improve the educational and administrative performance pursuing to achieve the general objectives. Thus, the current research aims to explore the level of privileged organizational culture among Baghdad University Colleges, explore the administrative creativity of deans and their assistants in addition to identify the relationship between them. The researchers prepared two instruments which were distributed among (70) individual of the targeted sample to collect the requ
... Show MoreDNA methylation is one of the main epigenetic mechanisms in cancer development and progression. Aberrant DNA methylation of CpG islands within promoter regions contributes to the dysregulation of various tumor suppressors and oncogenes; this leads to the appearance of malignant features, including rapid proliferation, metastasis, stemness, and drug resistance. The discovery of two important protein families, DNA methyltransferases (DNMTs) and Ten-eleven translocation (TET) dioxygenases, respectively, which are responsible for deregulated transcription of genes that play pivotal roles in tumorigenesis, led to further understanding of DNA methylation-related pathways. But how these enzymes can target specific genes in different malignancies;
... Show More2-(1,2-dihydroxy ethyl -1- (2-mercaptophenyl)-5-(2-mercaptophenyl imino)-2,5-dihydro-1H-pyrrol-3,4-diol(H2L`)a lactam derivative of L-ascorbic acid was prepared by reaction of 5,6-O-isopropylidene L-ascorbic acid with 2-amino thiophenol in a mole ratio of (1:2) respectinely. A series of new metal complexes of this ligand (H2L`) were prepared by a reaction with the chlorides of Cr(III), Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II). The new ligand and its metal complexes were characterized by C.H.N.,1H and 13C NMR, IR as well as UV-Visible spectra and mass spectra of Ni(II) and Zn(II) complexes was also done. Atomic absorption of the metal percentage, electrical conductivity and magnetic measurements at room temperature was ca
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