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.
Superconducting compound Bi2Sr2-xYxCa2Cu3O10+δ were Synthesized by method of solid state reaction, at 1033 K for 160 hours temperature of the sintering at normal atmospheric pressure where substitutions Yttrium oxide with Strontium. When Y2O3 concentration (0.0, 0.1, 0.2, 0.3, 0.4 and 0.5). All specimens of Bi2Sr2Ca2Cu3O10+δ superconducting compounds were examined. The resistivity of electrical was checked by the four point probe technique, It was found th
An optical spectroscopic study is reported in this article to study the correlation between the supermassive black hole (SMBH) and the star formation rate (SFR) for a sample of Seyfert galaxies type (I and II). The study focused on 45 galaxy of Seyfert 1, in addition to 45 galaxy of Seyfert 2, where these samples have been selected form different survey of Salon Digital Sky Survey (SDSS). The redshift (z) of these objects were between (0.02 – 0.26). The results of Seyfert 1 galaxies shows that there good correlation between the SMBH and the SFR depending on statistical analysis parameter named Spearman’s Rank Correlation in a factor of (ρ=0.609), as well as the Seyfert 2 galaxies results show a good correlation between the SMBH and
... Show MoreAn optical spectroscopic study is reported in this article to study the correlation between the supermassive black hole (SMBH) and the star formation rate (SFR) for a sample of Seyfert galaxies type (I and II). The study focused on 45 galaxy of Seyfert 1, in addition to 45 galaxy of Seyfert 2, where these samples have been selected form different survey of Salon Digital Sky Survey (SDSS). The redshift (z) of these objects were between (0.02 – 0.26). The results of Seyfert 1 galaxies shows that there good correlation between the SMBH and the SFR depending on statistical analysis parameter named Spearman’s Rank Correlation in a factor of (ρ=0.609), as well as the Seyfert 2 galaxies results show a good correlation between the SMBH
... Show MoreThe biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic aci
... Show MoreSynthesis and preliminary biological evaluation of imidazo (2, 1-b) Thiazole derivatives is reported. Under Mannich conditions, a series of new imidazo (2, 1-b) Thiazole derivatives were synthesized. Starting from the reaction of 2- amino thiazole with 4- bromo phenyl bromide to produce 5-(4-bromo phenyl) imidazo (2, 1-b) thiazoles, following by introduce the substituted aminomethyl at position 6-by reacting with different aromatic amines under Mannich conditions to afford 6-secondary amine-5-(4-bromo phenyl) imidazo (2,1-b) thiazole in high yields.
FT-IR, 1H NMR, and 13C NMR techniques were used to characterize the synthesized derivatives. In addition, all compounds were tested for their antioxidant activity, and thr
... Show MoreThis study describes the preparation of a new bidentate Schiff base derived from the condensation of Isatin-3-hydrazone with 2-acetylthiophene and the preparation of new series of complexes with a good yield. The prepared ligand was characterized by IR, UV-Vis, C.H.N.S elemental analysis, 1H and 13C NMR, LC-Mass spectroscopy, and physical measurements. Its complexes were analyzed by C.H.N.S elemental analyses, UV-Vis., FTIR, NMR, LC-Mass Spectra, atomic absorption spectroscopy, magnetic susceptibility, and conductivity measurements The results from spectroscopy and measurement studies showed that the ligand coordinated to the metal ion as a bidentate ligand via oxygen and nitrogen, forming an octahedral geometry around it. In vitro antimicr
... Show MoreReducing of ethyl 4-((2-hydroxy-3-methoxybenzylidene)amino)benzoate (1) afford ethyl 4-((2-hydroxy-3-methoxybenzyl) amino)benzoate (2). Reaction of this compound with Vilsmeier reagent affords novel 2-chloro-[1,3] benzoxazine ring (3). The corresponding acid hydrazide of compound 3 was synthesized from reaction of compound (3) with hydrazine hydrate. Newly series of hydrazones(5a–i) were synthesized from reaction of acid hydrazide with various aryl aldehydes. Antibacterial activity of the hydrazones wassecerned utilizing gram-negative and gram-positive bacteria. Compound (5b) and (5c) exhibited significant antibacterial ability against both gram-negative and gram-positive bacteria, while the compounds(5a) showed mild antibacterial activit
... Show MoreReducing of ethyl 4-((2-hydroxy-3-methoxybenzylidene)amino)benzoate (1) afford ethyl 4-((2-hydroxy-3-methoxybenzyl)amino)benzoate (2). Reaction of this compound with Vilsmeier reagent affords novel 2-chloro-[1,3] benzoxazine ring (3). The corresponding acid hydrazide of compound 3 was synthesized from reaction of compound (3) with hydrazine hydrate. Newly series of hydrazones (5a–i) were synthesized from reaction of acid hydrazide with various aryl aldehydes. Antibacterial activity of the hydrazones was secerned utilizing gram-negative and gram-positive bacteria. Compound (5b) and (5c) exhibited significant antibacterial ability against both gram-negative and gram-positive bacteria, while the compounds (5a) showed mild antibacteri
... Show MoreNew complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligan
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