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.
This study involves the synthesis of new azodye, derived from 2-Amino-6ethoxybenzothiazole and 4-Chloro-3,5-dimethylphenol . The characterization of dye has been described by C.H.N. The TG , IR and Visible. spectroscopic techniques .The acid-base properties were studied at different pH values . The ionization and protonation constants of dye were determined. Solvents effects were also studied at different solvents polarities . The optimum conditions of this formation of complex with Fe(III) were investigated . The analytical applications of this azodye , were studied like; using it as acid-base indicator , and for the determination of nitrite ions
The "Nudge" Theory is considered one of the most recent theories, which is clear in the economic, health, and educational sectors, due to the intensity of studies on it and its applications, but it has not yet been included in crime prevention studies. The use of Nudge theory appears to enrich the theory in the field of crime prevention, and to provide modern, effective, and implementable mechanisms.
The study deals with the "integrative review" approach, which is a distinctive form of research that generates new knowledge on a topic through reviewing, criticizing, and synthesizing representative literature on the topic in an integrated manner so that new frameworks and perspectives are created around it.
The study is bas
... Show MoreA food chain model in which the top predator growing logistically has been proposed and studied. Two types of Holling’s functional responses type IV and type II have been used in the first trophic level and second trophic level respectively, in addition to Leslie-Gower in the third level. The properties of the solution are discussed. Since the boundary dynamics are affecting the dynamical behavior of the whole dynamical system, the linearization technique is used to study the stability of the subsystem of the proposed model. The persistence conditions of the obtained subsystem of the food chain are established. Finally, the model is simulated numerically to understand the global dynamics of the food chain un
... Show MoreElastic magnetic M1 electron scattering form factor has been calculated for the ground state J,T=1/2-,1/2 of 13C. The single-particle model is used with harmonic oscillator wave function. The core-polarization effects are calculated in the first-order perturbation theory including excitations up to 5ħω, using the modified surface delta interaction (MSDI) as a residual interaction. No parameters are introduced in this work. The data are reasonably explained up to q~2.5fm-1 .
Groundwater is an important resource that can be used for various purposes. Various factors can change the chemistry of the GW, such as the chemical composition of an aquifer as well as the leaching of human waste into groundwater. The study area is a barren land covered by some sabkhas, in addition to some agricultural fields. The study aims to assess groundwater quality for drinking purposes using the Water Quality Index. The groundwater is chemically heterogeneous and has a wide quality range from very poor to excellent. Evaporation appears to be the controlling factor among the other shallow waters, while relatively deep water is related to rock-soil dominance. Rocks, land use and land cover have helped control the groundwater q
... Show MoreA new Schiff base, 2-N( 4- N,N – dimethyl benzyliden )5 – (p- methoxy phenyl) – 1,3,4- thiodiazol ,and their metal complexes Cu (Π) ,Ni (Π), Fe (III) , Pd (Π) , Pt (IV) , Zn(Π) ,V(IV) and Co (Π) , were synthesized. The prepared complexes were identified and their structural geometries were suggested by using flam atomic absorption technique , FT-IR and Uv-Vis spectroscopy, in addition to magnetic susceptibility and conductivity measurements. The study of the nature of the complexes formed in ethanol solution , following the mole ratio method , gave results which were compared successfully with those obtained from the isolated solid state studied. Structur
... Show Moreتم تحضير ثلاث معقدات جديدة Ni (II)و Cu (II) و Zn (II) باستخدام الليكند المحضر الجديد من تفاعل حامض مالونيك ثنائي هيدرازايد مع 2-بيريدين كربوكسالديهايد. حيث شخصت المعقدات لمحضرة وكذلك الليكند باستخدام تقنيات مختلفة مثل FT-IR و UV-Vis و Mass و 1H-NMR و 13C-NMR وتحليل العناصر CHN و تقدير محتوى الكلور والموصلية المولارية والحساسية المغناطيسية والامتصاص الذري لتشخيص هذه المركبات. لكل معقد محضر جديد من النيكل والنحاس والزنك ، كشفت نتائج ا
... Show MoreA New ligand, N-(2-oxo-1,2- Dihydropyrimidin-4- ylcarbamothioyl) Acetamide (DPA) was prepared by reaction of iso thiosyanate derivative with Cytosine. The ligand has been characterized through elemental analysis, H1 NMR, C13NMR, FT-IR, and UV Visible spectra, such ligand’s transition metal complexes have been characterized through conductivity measurement, FT-IR, UV Visible spectra and magnetic susceptibility, all the complexes of this ligand are solid crystal and molar ratio (2:1) (ligand: metal). The form of molecular for these complexes octa hedral. The general formula [M(DPA)2Cl2], where M+2 = (Mn, Co, Ni, Cu, Zn, Cd, Hg).
This paper is concerned with introducing and studying the M-space by using the mixed degree systems which are the core concept in this paper. The necessary and sufficient condition for the equivalence of two reflexive M-spaces is super imposed. In addition, the m-derived graphs, m-open graphs, m-closed graphs, m-interior operators, m-closure operators and M-subspace are introduced. From an M-space, a unique supratopological space is introduced. Furthermore, the m-continuous (m-open and m-closed) functions are defined and the fundamental theorem of the m-continuity is provided. Finally, the m-homeomorphism is defined and some of its properties are investigated.