Enol-Keto tautomerism in 1-[(E)-1,3-benzothiazol-2-ylazo]naphthalen-2-ol has been studied using the B3LYP functional of density functional theory (DFT) with 6-31G(d,p) basis set. Relative and absolute energies, transition state geometries (TS), dipole moments, entropies, enthalpies and Gibbs free energies, equilibrium constants (KT) and rate of tautomerization (kr) were calculated. Also, the computations of geometries and vibration frequencies for the tautomers were calculated and compared. The results of the calculations showed that the enol form is the most stable form than other isomers, this might be due to intra-hydrogen bonding. The TS1 activation energies for tautomer A ↔ B, tautomer A ↔ C and tautomer B ↔ C are 92.65, 199.56 and 225.71 kJ/mol respectively. The TS1 is lower than TS2 by 102 kJ/mol, showing that A ↔ B and B ↔ C paths are thermodynamic control and A ↔ C path is a kinetic control. The overall calculated KT ≈ 1, indicating that all tautomers present in significant proportions.
Maximum values of one particle radial electronic density distribution has been calculated by using Hartree-Fock (HF)wave function with data published by[A. Sarsa et al. Atomic Data and Nuclear Data Tables 88 (2004) 163–202] for K and L shells for some Be-like ions. The Results confirm that there is a linear behavior restricted the increasing of maximum points of one particle radial electronic density distribution for K and L shells throughout some Be-like ions. This linear behavior can be described by using the nth term formula of arithmetic sequence, that can be used to calculate the maximum radial electronic density distribution for any ion within Be like ions for Z<20.
This work generalizes Park and Jung's results by introducing the concept of generalized permuting 3-derivation on Lie ideal.
Lenticular galaxy NGC3 has been chosen to study the surface photometry using griz filter. The data where obtained from the seventh Sloan Digital Sky Survey (SDSS) Data Release seven (DR7), and main the image reduction was done by the pipeline of SDSS. The work was achieved by the ELLIPS task from the STSDAS ISOPHOTE package in the Image Reduction and Analysis Facility (IRAF).The overall structure of the galaxy (a bulge, a bar, isophotal contour maps, together with a bulge to disk decomposition of the galaxy images where achieved, Also, the photometric properties (the disk position angle, ellipticity, B4 and inclination of the galaxy) where estimated.
(10)
The main purpose of this work is to generalize Daif's result by introduceing the concept of Jordan (α β permuting 3-derivation on Lie ideal and generalize these result by introducing the concept of generalized Jordan (α β permuting 3-derivation
Numerical study is adapted to combine between piezoelectric fan as a turbulent air flow generator and perforated finned heat sinks. A single piezoelectric fan with different tip amplitudes placed eccentrically at the duct entrance. The problem of solid and perforated finned heat sinks is solved and analyzed numerically by using Ansys 17.2 fluent, and solving three dimensional energy and Navier–Stokes equations that set with RNG based k−ε scalable wall function turbulent model. Finite volume algorithm is used to solve both phases of solid and fluid. Calculations are done for three values of piezoelectric fan amplitudes 25 mm, 30 mm, and 40 mm, respectively. Results of this numerical study are compared with previous b
... Show More
The compound [K1] was synthesized from the reaction of dichloromethane with linear alkyl benzene (Lab9) using ethanol as a solvent, and from(chloro methyl)-4-nonylbenzene) [K1] it was possible to synthesize the compound Z(4-(nonan-3-yl)phenyl) methane amine) [K2] containing the amine group by synthesized from [K2] reaction with appropriate phenolic aldehydes and using Ethanol as a solvent in the preparation of vinyl chloride4-(((4-nonylbenzyl)imino)methyl)phenol-4-(((4-nonylbenzyl)imino methyl)benzene-1,3diol) [K3-K4] bases has been used. Preparation of a number of Phenolic polymers4-(2- hydroxy-3.5-dimethylbenzyl)-2-methyl-6-(((4-4-(2hyroxy-3, 5-dimethylbenzyl)-2-methyl-6(((4 nonylbenzyl) imino) methyl) benzene-phenolnonylbenzyl) imino) me
... Show More
A theoretical calculations of the rate constant of electron transfer (ET) in a dye – semiconductor system with variety solvent are applied on system contains safranineT dye with TiO2 in many solvents like water, 1-propanol, Formamide, Acetonitrile and Ethanol.
A matlap program has been written to evaluate many parameters such that, the solvent reorganization energy, effective free energy, activation free energy, coupling matrix element and the rate constant of electron transfer.
The results of the rate constant of electron transfer calculated theoretically are in a good agreement with experimental and theoretical value
... Show MoreIn this paper, we extend the work of our proplem in uniformly convex Banach spaces using Kirk fixed point theorem. Thus the existence and sufficient conditions for the controllability to general formulation of nonlinear boundary control problems in reflexive Banach spaces are introduced. The results are obtained by using fixed point theorem that deals with nonexpanisive mapping defined on a set has normal structure and strongly continuous semigroup theory. An application is given to illustrate the importance of the results.
(1)
(2)
(1)