A theoretical calculation of the reorientation energy for non adiabatic electron transfer at
interface between metal and semiconductor system was carried out. The continuum outer
sphere theory of electron transfer reaction has been extensively used for electron transfer
between metal/semiconductor interface .It is found that in these calculations the reorientation
energy is proportional to the optical and statistical dielectric constant of semiconductor ,
properties of metal ,and the distance between metal and semiconductor .Results of
reorientation energy show that ZnO semiconductor with metal Au possess a good matching as
compared with ZnS and ZnSe . Theoretical calculation showed a good agreement with
experimental value.
In this study, the preparation and characterization of hyacinth plant /chitosan composite, as a heavy metal removal, were done. Water hyacinth plant (Eichhorniacrasspes) was collected from Tigris river in Baghdad. The root and shoot parts of plant were ground to powder. Composite materials were prepared at different ratios of plant part (from 2.9% to 30.3%, wt /wt) which corresponds to (30-500mg) of hyacinth plant (root and shoot) and chitosan. The results showed that all examined ratios of plant parts have an excellent absorption to copper (Cu (II)). Moreover, it was observed that 2.9% corresponds (30mg) of plant root revealed highest removal (82.7%) of Pb (II), while 20.23% of shoot removed 61% of Cd (II) within 24 hr
... Show MoreA novel series of mixed-ligand complexes of the type, [ML1(L2)3]Clx [M= Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiff base (HL1) as main ligand, nicotinamide (L2) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR,1H-NMR,13C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiff base ligand, HL1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxygen atoms, whereas the sec
... Show MoreIn the current study, a direct method was used to create a new series of charge-transfer complexes of chemicals. In a good yield, new charge-transfer complexes were produced when different quinones reacted with acetonitrile as solvent in a 1:1 mole ratio with N-phenyl-3,4-selenadiazo benzophenone imine. By using analysis techniques like UV, IR, and 1H, 13C-NMR, every substance was recognized. The analysis's results matched the chemical structures proposed for the synthesized substances. Functional theory of density (DFT)
has been used to analyze the molecular structure of the produced Charge-Transfer Complexes, and the energy gap, HOMO surfaces, and LUMO surfaces have all been created throughout the geometry optimization process ut
BCl3 is toxic gas and its detection is of great importance. Thus, here, B3LYP, M06-2X, and B97D density functionals are utilized for probing the effect of decorating Zn, Cd, and Au on the sensing performance of an AlP nano-sheet (AlPNS) in detecting the BCl3. We predict that the interaction of pure AlPNS with BCl3 is physisorption, and the sensing response (SR) of AlPNS is approximately 9.2. The adsorption energy of BCl3 changes from −4.1 to −18.8, −19.1, and −19.5 kcal/mol by decorating the Zn, Cd, and Au metals into the AlPNS surface, respectively. Also, the corresponding SR meaningfully rises to 40.4, 59.0, and 80.9, indicating that by increasing the atomic number of metals, the sensitivity of metal decorated AlPNS (metal@AlPNS)
... Show MoreThe extraction behaviour of a secondary amine (Dioctylamine) and a combination of secondary amine and tertiary amine (Tricapryl amine) toward some of the metal ions were investigated. Two types of diluents were applied, namely, mesitylene and treated Kerosene fraction. The extractability of dioctylamine and different combinations of tertiary amine and secondary amine toward uranium were investigated. The distribution coefficients and the separataion factors of uranium from the metal ions were calculated.
الوصف New complexes of Cu (ll), Ni (II)„Co (II), and Zn (ll) with 2-amino-5-p-Flouro Phenyl 1, 3, 4-Thiadiazole have been synthesized. The products were isolated, studied and characterized by physical measurements, ie,(FT-IR)„UV-Vis and the melting points were determined. The new Schiff base (L) has been used to prepare some complexes. The prepared complexes were identified and their structural geometry were suggested
The new multidentate Schiff-base (E)-6,6′-((1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(methan-1-yl-ylidene))bis(4-methyl-2-((E)(pyridine-2-ylmethylimino)methyl)phenol) H2L and its polymeric binuclear metal complexes with Cr(III), Mn(II), Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) are reported. The reaction of 2,6-diformyl-4-methyl-phenol with ethylenediamine in mole ratios of 2:1 gave the precursor 3,3′-(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1ylidene))bis(methan-1-yl-1-ylidene)bis(2-hydroxy-5-methylbenzaldehyde) W. Condensation of the precursor with 2-(amino-methyl)pyridine in mole ratios of 1:2 gave the new N6O2 multidentate Schiff-base ligand H2L. Upon complex formation, the ligand behaves as a dibasic oct
... Show MoreDifferent compositions of hydrogels composed of mathacrylamide homopolymer (60 and 90% of PMAM) were prepared using the free radical polymerization technique, with and without methylene bisacrylamide as crosslinker (0 and 3%). Several parameters and properties were studied to evaluate their performance as oil/water separators. Many parameters are used, such as residual oil in water, water recovery, separation time, hydrogels coated percentages, swelling parameters, mechanical properties, microscopic and photographic images, and scanning electron microscopy. The results showed that water recovery (87-97), Separation efficiency (96.2-99.6 %), separation time (6-9.5 min.), hydrogels coated percentages (18-23 %), water content (70-97 %), and
... Show MoreA standard theoretical neutron energy flux distribution is achieved for the triton-triton nuclear fusion reaction in the range of triton energy about ≤10 MeV. This distribution give raises an evidence to provide the global calculations including the characteristics fusion parameters governing the T-T fusion reaction.