Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.
New Schiff base and their Mn(II),Co(II),Ni(II), Cu(II) and Hg(II) complexes formed by the condensation of O-phathaldehyde and ethylene diamine (2:1) to give ligand (L1) in the first step ,then the ligand (L1) with 2- aminophenol (1:2) to give ligand (L2) were prepared by classic addition through microwave method . These compounds (Ligands and complexes) have been diagnosed electronic spectra, FT-IR, 1H-&13C-NMR (only ligand), magnetic susceptibility, elemental microanalysis and molar conductance measurements. Analytical values displayed that all the complexes appeared (metal: ligand) (1:1) ratio with the six chelation. All the compounds appear a high activity versus four types of bacteria suc
... Show MoreA field experiment was carried out in the fields of the Field Crops Department - Faculty of Agricultural Engineering Sciences. The study included five inbred lines (ZM43W (ZE), ZM60, ZM49W3E, ZM19, CDCN5), given numbers 1, 2, 3, 4 and 5) to study the hybrid vigor and both general and special combing ability (GCA, SCA) of the half diallel mating method, for the spring and fall seasons (2016). The genetic analysis shows that all crosses gave a positive hybrid vigor for grain yield per unit area at the two population densities. the highest value is 116.20% for cross (3´5 )at low density, and 89.22% for cross( 1´4 )at high density. The hybrid vigor for all crosses is positive at two densities for dry matter yield, crop growth rate an
... Show MoreCompound 4-(((6-amino-7H-[1, 2, 4] triazolo [3, 4-b][1, 3, 4] thiadiazin-3-yl) methoxy) methyl)-2, 6-dimethoxyphenol (6) was synthesized by multi steps. The corresponding acetonitrile thioalkyl (7) was cyclized by refluxing with acetic acid to afford 4-(((6-amino-7H-[1, 2, 4] triazolo [3, 4-b][1, 3, 4] thiadiazin-3-yl) methoxy) methyl)-2, 6-dimethoxyphenol (8). Two new series of 4-(((6-(3-(4-aryl) thioureido)-7H-[1, 2, 4] triazolo [3, 4-b][1, 3, 4] thiadiazin-3-yl) methoxy) methyl)-2, 6-dimethoxyphenol (9a-c) and of 4-(((6-(substitutedbenzamido) 7H-[1, 2, 4] triazolo [3, 4-b][1, 3, 4] thiadiazin-3-yl) methoxy) methyl)-2, 6-dimethoxyphenol (10a-c) were synthesized as new derivatives for fused 1, 2, 4-trizaole-thiadiazine (8). The antioxidant
... Show MoreCompound 4-(((6-amino-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)methoxy)methyl)- 2,6-dimethoxyphenol (6) was synthesized by multi steps. The corresponding acetonitrile thioalkyl (7) was cyclized by refluxing with acetic acid to afford 4-(((6-amino-7H-[1,2,4]triazolo[3,4- b][1,3,4]thiadiazin-3-yl)methoxy)methyl)-2,6-dimethoxyphenol (8). Two new series of 4-(((6-(3- (4-aryl)thioureido)-7H-[1,2,4]triazolo[3,4-b][1,3,4] thiadiazin-3-yl)methoxy)methyl)-2,6- dimethoxyphenol (9a-c) and of 4-(((6-(substitutedbenzamido)7H-[1,2,4]triazolo[3,4- b][1,3,4]thiadiazin-3-yl)methoxy)methyl)-2,6-dimethoxyphenol (10a-c) were synthesized as new derivatives for fused 1,2,4-trizaole-thiadiazine(8). The antioxidants of newly compounds were evaluated by DPPH
... Show MoreEthylenediamine was reacted in the first step with 2,5 – hexandion to produce the precursor [A] , then [A] was reacted with diethylmalonate to give the new tetradentate macrocyclic Ligand [H2L].This Ligand was reacted with some metal ions in ethanol to give a series of new metal complexes of the general formula [M(HnL)X]m ( where : M= CrIII , n = 0 , X= Cl2 , m= -1 ; M = MnII , FeII , NiII , CuII , n = 1 , X= Cl2 , m = -1 ; M = CoII , n = 0 , X = Cl , m = -1 ; M = PdII , n = 0 , X=0 , m = 0 ; M = CdII , n = 2 , X = 0 , m = +2 . All compounds were characterize
... Show MoreThis work represents the preparation of the starting material, 3-chloro-2-oxo-1,4-dithiacyclohexane (S) using a new method. This material was reacted with, 4-phenylthiosemicarbazide to give (H3NS3) as a tetradentate ligand H3L. New complex of rhenium (V) with this ligand of the formula [ReO(L)] was prepared. New complexes of the general formula [M(HL)] of this ligand when reacted with some metal ions where: M = Ni(II), Cu(II), Cd(II), Zn(II), Hg(II) have been reported. The ligand and the complexes were characterized by infrared, ultraviolet–visible, mass, 1H nuclear magnetic resonance and atomic absorption spectroscopic techniques and by (HPLC), elemental analysis, and electrical conductivity. The proposed structure for H3L with Re (V) i
... Show MoreThe compound [L] was produced in the current study through the reaction of 4-aminoacetophenon with 4-methoxyaniline in the cold, concentrated HCl with 10% NaNO2. Curcumin, several transition metal complexes (Ni (II), La (III), and Hg (II)), and compound [L] were combined in EtOH to create new complexes. UV-vis spectroscopy, FTIR, AA, TGA-DSC, conductivity, chloride content, and elemental analysis (CHNS) were used to describe the structure of produced complexes. Biological activities against fungi, S. aureus (G+), Pseudomonas (G-), E. coli (G-), and Proteus (G-) were demonstrated using complexes. Depending on the outcomes of the aforementioned methods, octahedral formulas were given as the geometrical structures for each created comp
... Show MoreTwo local fish Himri Carasobarbus luteus (Heckel, 1843) and Hishni Liza abu (Heckel, 1843) were stained with Alizarin Red and featured some anatomical qualities which cleared the difference of the muscular and skeletal fabric for each fish. Since clear Histologic differences appeared in these two species, it was intended from this study the possibility of adopting a diagnosis between local fish species by staining bones and tissues.