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.
A series of new imides compounds[1-4] were synthesized from reaction of tetrachlorophthalic anhydride or nitro phthalic anhydride or malic anhydride or Succinic anhydride with 4-amino benzene thiol under fusion conditions. Chloroacetic acid has been added after compounds [1-4] reacted with distilled H2O and Na2CO3, producing compounds [5-8]. In benzene, compounds [5-8] also interacted with the thionyl chloride to produce [9-12]. Poly (vinyl alcohol) was chemically modified by reacting PVA with compounds [9-12] and dimethyl formamide to produce compounds [13-16]. Iron oxide nanoparticles (IONPs) are mixed with modified PVA [13-16] to create nanocomposites [17-20]. Spectral and analytical data from synthesized compounds, such as 1H-NMR, FTI
... Show MoreA series of new imides compounds[1-4] were synthesized from reaction of tetrachlorophthalic anhydride or nitro phthalic anhydride or malic anhydride or Succinic anhydride with 4-amino benzene thiol under fusion conditions. Chloroacetic acid has been added after compounds [1-4] reacted with distilled H2O and Na2CO3, producing compounds [5-8]. In benzene, compounds [5-8] also interacted with the thionyl chloride to produce [9-12]. Poly (vinyl alcohol) was chemically modified by reacting PVA with compounds [9-12] and dimethyl formamide to produce compounds [13-16]. Iron oxide nanoparticles (IONPs) are mixed with modified PVA [13-16] to create nanocomposites [17-20]. Spectral and analytical data from synthesized compounds, such as 1
... Show MoreThe complexes of the 2-hydroxy-4-Nitro phenyl piperonalidene with metal ions Cr(III), Ni(II), Pt(IV) and Zn(II) were prepared in ethanolic solution. These complexes were characterized by spectroscopic methods, conductivity, metal analyses and magnetic moment measurements. The nature of the complexes formed in ethanolic solution was study following the molar ratio method. From the spectral studies, monomer structures proposed for the nickel (II) and Zinc (II) complexes while dimeric structures for the chromium (III) and platinum (IV) were proposed. Octahedral geometry was suggested for all prepared complexes except zinc (II) has tetrahedral geometry, Structural geometries of these compounds were also suggested in gas phase by using
... Show MoreThe present investigation is concerned for the purification of impure zinc oxide (80-85 wt %) by using petroleum coke
(carbon content is 76 wt %) as reducing agent for the impure zinc oxide to provide pure zinc vapor, which will be
oxidized later by air to the pure zinc oxide.
The operating conditions of the reaction were studied in detail which are, reaction time within the range (10 to 30 min),
reaction temperature (900 to 1100 oC), air flow rate (0.2 to 1 l/min) and weight percentage of the reducing agent
(petroleum coke) in the feed (14 to 30 wt %).
The best operating conditions were (30 min) for the reaction time, (1100 oC) for the reaction temperature, (1 l/min) for
the air flow rate, and (30 wt %) of reducing
Zinc oxide nanoparticles sample is prepared by the precipitation method. This method involves using zinc nitrate and urea in aqueous solution, then (AgNO3) Solution with different concentrations is added. The obtained precipitated compound is structurally characterized by X-ray diffraction (XRD), Scanning electron microscopy (SEM), Atomic force microscopy (AFM) and Fourier transform infrared spectroscopy (FTIR). The average particle size of nanoparticles is around 28nm in pure, the average particle size reaches 26nm with adding AgNO3 (0.05g in100ml =0.002 M) (0.1g in100ml=0.0058M), AgNO3 (0.2g in 100ml=0.01M) was 25nm. The FTIR result shows the existence of -CO, -CO2, -OH, and -NO2- groups in sample and oxides (ZnO, Ag2O).and used an
... Show MoreA variety of oxides were examined as additives to a V2O5/Al2O3 catalyst in order to enhance the catalytic performance for the vapor phase oxidation of toluene to benzoic acid. It was found that the modification with MoO3 greatly promoted the little reaction leading to improve catalyst performance in terms of toluene conversion and benzoic acid selectivity. The effect of catalyst surface area, catalyst promoters, reaction temperature, O2/toluene, steam/toluene, space velocity, and catalyst composition to catalyst performance were examined in order to increase the benzoic acid selectivity and yield.
In this paper had been studied the characterization of the nanocatalyst (NiO) Mesh electrodes. For fuel cell. The catalyst is prepared and also the electrodes The structural were studied through the analysis of X-ray diffraction of the prepared nanocatalyst for determining the yielding phase and atomic force microscope to identify the roughness of prepared catalyst surface, Use has been nanocatalyst led to optimization of cell voltage, current densities & power for a fuel cell.
The objective of this study was to investigate the drought stress and plant density possibility on water productivity and grain yield of maize (Zea mays L.) (Planting Baghdad 3 synthetic varieties), Field experiment was conducted at Abu Ghraib Research Station (Baghdad) during spring and Autumn seasons of 2016 using a randomized complete block design arranged in split plot with three replications. Three irrigation treatment included: irrigation after depletion 50% of available water (T1), irrigation after depletion 75% of available water (T2) and irrigation after depletion 90% of available water (T3) in the main plots and three plant density which were: 1 seeds hill-1 (D1) giving a uniform plant density of 66666 plants ha-1 , 2 seeds hill1
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