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.
The current research discusses "The Relationship critical factors for knowledge transfer in strategic success opportunities", the attention have been increased on knowledge transfer and strategic success subjects because on being one of the important and contemporary issues, which have a significant impact on the existence of organizations and its future. The research aims to identify the critical factors for knowledge transfer in private high education environment which enables (the college community surveyed) to achieve strategic success, also the research sought to answer questions related to research problem by testing a number of major and minor hypothes in correlation, in order to test the hypotheses I us
... Show MoreThe present study addresses the behavior of gases in cultivation media as an essential factor to develop the relationship between the microorganisms that are present in the same environment. This relationship was explained via mass transfer of those gases to be a reasonable driving force in changing biological trends. Stripping and dissolution of oxygen and carbon dioxide in water and dairy wastewater were investigated in this study. Bubble column bioreactor under thermal control system was constructed and used for these processes. The experimental results showed that the removal of gases from the culture media requires more time than the dissolution. For example, the volumetric mass transfer coefficient for the removal
... Show MoreThis work involves synthesis of some new heterocyclic compounds including 1, 3-diazetine. The new Schiff bases [VI] ad derived from 3-((5-hydrazinyl-4-phenyl-4H-1, 2, 4-triazol-3-yl) methyl)-1H-indole [V] which was synthesized by refluxing 5-((1H-indol-3-yl) methyl)-4-phenyl-4H-1, 2, 4-triazole-3-thiol [IV] with hydrazine hydrate in absolute ethanol and this amino compound [V] condensation with different aromatic aldehydes in absolute ethanol to yielded a new Schiff bases [VI] ad. N-acyl compounds [VII] ad were synthesized by addition reaction of acetyl chloride to imine group of Schiff bases in dry benzene. The new diazetine derivatives [VIII] ad synthesized by the reaction of N-acyl compounds [VII] ad with sodium azide in dimethylformamid
... Show MoreIR spectra of entrance and exit channels of methane and radical oxygen reaction are predicted in the ground state energy. Ab initio calculations at perturbation theory (MP2) with Dunning correction- consistent basis set (aug-cc-pVDZ) have been used. The calculations predicted structures, vibrational frequencies and potential energy surface. Three van der Waals minima from three adiabatic potential energy surfaces have been predicted in entrance and exit channels. Vibration frequency of 3209 cm-1 and 3212 cm-1 of C-H stretching in entrance structures are predicted while O-H vibrational frequency is predicted to be at 3673 cm-1 in the other channel. The lowest energy structure in entrance
... Show MoreThe research aims to investigate the relationship and impact of e-governance as an independent variable in achieving creative performance as a dependent variable. These variables have been studied in the Directorate of Passports Affairs, and seek to come up with a set of recommendations that help in promoting e-governance in the researched organization, and the researcher adopted the descriptive-analytical approach, included The sample (122) of the total (194) individuals distributed in several administrative levels (officers, associates, and administrative staff). By adopting the questionnaire, which included (49) paragraphs as the main tool for the collection of data and information, as well as personal interviews and field obs
... Show MoreIn this work, the switching nonlinear dynamics of a Fabry-Perot etalon are studied. The method used to complete the solution of the differential equations for the nonlinear medium. The Debye relaxation equations solved numerically to predict the behavior of the cavity for modulated input power. The response of the cavity filled with materials of different response time is depicted. For a material with a response time equal to = 50 ns, the cavity switches after about (100 ns). Notice that there is always a finite time delay before the cavity switches. The switch up time is much longer than the cavity build-up time of the corresponding linear cavity which was found to be of the order of a few round-trip ti
... Show MoreAbstract
Objectives: The study is carried out to assess functional performance for heart's valve replacement patients and find out relationship with sociodemographic data and clinical data
Methodology: Descriptive design is carried out at cardiac surgery centers in Baghdad ; Ibn -Al Betar Specialized for cardiac surgery center and Al-Iraqi center for cardiac disease. its initiation from December28the 2013 to September 1st 2014,A non- probability (purposive) sample of 50 adults patients are attended cardiac surgery centers at Baghdad city and who have heart valves replacement. The data collection through development of questionnaire which is composed from three parts(socio demographic data, clinical information, functional performa
Many researchers used different methods in their investigations to enhance the heat transfer coefficient, one of these methods is using porous medium. Heat transfer process inside closed and open cavities filled with a fluid-saturated porous media has a considerable importance in different engineering applications, such as compact heat exchangers, nuclear reactors and solar collectors. So, the present paper comprises a review on natural, forced, and combined convection heat transfer inside a porous cavity with and without driven lid. Most of the researchers on this specific subject studied the effect of many parameters on the heat transfer and fluid field inside a porous cavity, like the angle of inclination, the presenc
... Show MoreIn this paper, The transfer function model in the time series was estimated using different methods, including parametric Represented by the method of the Conditional Likelihood Function, as well as the use of abilities nonparametric are in two methods local linear regression and cubic smoothing spline method, This research aims to compare those capabilities with the nonlinear transfer function model by using the style of simulation and the study of two models as output variable and one model as input variable in addition t
... Show More In this paper we show that the function , () p fLI α ∈ ,0<p<1 where I=[-1,1] can be approximated by an algebraic polynomial with an error not exceeding , 1 ( , , ) kp ft n ϕ αω where
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1 ( , , ) kp ft n ϕ αω is the Ditizian–Totik modules of smoothness of unbounded function in , () p LI