PM3 and DFT (B3LYP) with a 6-311++G (2d, 2p) level of theoretical quantum mechanical calculations were employed to give investigation into the inhibition efficiency of the two new N-phenyl-ethylidene-5-bromo isatin derivatives which are N-phenyl-ethylidene-5-bromo-3[(imine aceto) urea]-2-oxo indole (NPEO) and N-phenyl-ethyeidine-5-bromo-3[(imine aceto) thiourea]-2-oxo indole (NPES). The calculated physical properties and quantum chemical parameters correlated to the inhibition efficiency all are studied and discussed at the equilibrium geometry in a vacuum, dimethyl sulfoxide and aqueous at their correct symmetry.
This research includes synthesis of new 5-Nitro isatin derivatives starting from 5-nitro-3-(imino acetohydrazide)-2-oxo indole (1) namely 5-nitro-3-[iminoaceto(tetra hydropyridazin-3,6-dione)-2-yl]-2-oxo indole (2); 5-nitro-3-[iminoaceto(hexahydrodiazepine-3,7-dione)-2-yl]-2-oxo indole (3); 5-nitro-3-[iminoaceto (1,2-dihydro pyridiazin-3,6-dione)-2-yl]-2-oxo indole (4); 5-nitro-3-[iminoaceto (8-nitro- 1,2-dihydrophtalazin-3,10-dione)-2-yl]-2-oxo indole (5) and 5-nitro-3-[iminoaceto (1,2-dihydrophtalazin-3,10-dione)-2-yl]-2-oxo indole (6). The derivatives were characterized using FTIR, 1HNMR, 13CNMR and C.H.N.S analy
... Show MoreThis research includes synthesis of new heterocyclic derivatives of N-benzyl-5-bromoisatin. New 1, 2, 4-triazole, oxazoline and thiazoline derivatives of [N-benzyl-5-bromo-3-(Ethyliminoacetate)-indole-2-one] (2) have been synthesized. The preparation process started by the reaction of 5-bromoisatin with sodium hydride in dimethylformamide (DMF) at 0°C, gave suspension of sodium salt of 5-bromoisatin and subsequent reaction with benzylchloride to give N-benzyl-5-bromoisatin (1). Compound (1) reacted with ethylglycinate (Schiff base) obtained the intermediate compound (2) which reacted with different reagents in two ways. The first way, compound (2) reacted with (hydrazine hydrate, semicarbazide, phenylsemicarbazide and thiosemicarbazide)
... Show MoreThis research includes synthesis of new 5-Nitro isatin derivatives starting from 5-Nitro-3-(ethyl imino acetate)-2-oxo indole (1) namely 5-nitro-3-[(imino acetyl) semicarbazide]-2-oxo indole (2); 5-nitro-3-[(imino acetyl) phenylsemicarbazide]-2-oxo indole (3); 5-nitro-3-[(imino acetyl) thiosemicarbazide]-2-oxo indole (4); 5-nitro-3-[(iminoacetyl) phenylthiosemi carbazide]-2-oxo indole (5); 5-nitro-3-[(methyl imino)-4H-1, 2, 4-triazol-5-ol-3-yl]-2-oxo indole (6); 5-nitro-3-[(methyl imino) 4-phenyl-1, 2, 4-triazol-5-ol-3-yl]-2-oxo indole (7); 5-nitro-3-[(methyl imino) 4-phenyl-1, 2, 4-triazol-5-thiol-3-yl]-2-oxo indole (8) and 5-nitro-3-[(methyl imino) 4H-1, 2, 4-triazol-5-thiol-3-yl]-2-oxo indole (9). The derivatives were characterized us
... Show MoreNew 2-amino thiazole ,oxodiazole, sulphonilamide and diazin derivatives of N-(α-chloro aceto)-3-(tolyl imino)-5-bromo-2-oxo-indole(2) have been synthesized .The preparation process started by the reaction of 5-bromo isatin with P-toluidine in the presence of glacial acetic acid and dimethylformamide(DMF) as a solvent to give 3-(tolyl imino)5-bromo-1H-indole-2-one.(1), Compound (1) with sodium hydride in dimethylformamide(DMF) at 0C0 gave a suspension of the sodium salt of Schiff base derivative and subsequent reaction with monochloroacetylchloride obtained the intermediate compound(2).Compound(2) was reacted with different reagents in four routes.The first route involved direct reaction with substituted 2-aminobenzothiazole u
... Show MoreTwo derivatives of Iimidazolidin 4-one (IMID4) and Oxazolidin 5-one (OXAZ5), were investigated as corrosion inhibitors of corrosion carbon steel in sea water by employing the theoretical and experimental methods. The results revealed that they inhibit the corrosion process and their %IE followed the order: IMID4 (89.093%) > OXAZ5 (80.179%). The %IE obtained via theoretical and experimental methods were in a good agreement with each other. The thermodynamic parameters obtained by potentiometric polarization measurements have supported a physical adsorption mechanism which followed Langmuir adsorption isotherm. Quantum mechanical method of Density Functional Theory (DFT) of B3LYP with a level of 6-311++G (2d, 2p) were used to calculate
... Show MoreThis research includes the synthesis of some new N-Aroyl-N \ -Aryl thiourea derivatives namely: N-benzoyl-N \ -(p-aminophenyl) thiourea (STU1), N-benzoyl-N \ -(thiazole) thiourea (STU2), N-acetyl-N ` -(dibenzyl) thiourea (STU3). The series substituted thiourea derivatives were prepared from reaction of acids with thionyl chloride then treating the resulted with potassium thiocyanate to affored the corresponding N-Aroyl isothiocyanates which direct reaction with primary and secondary aryl amines, The purity of the synthesized compounds were checked by measuring the melting point and Thin Layer Chromatography (TLC) and their structure, were identified by spectral methods [FTIR,1H-NMR and 13C-NMR].These compounds were investigated as a
... Show MoreSeven Zn-dithiocarbamate complexes were suggested as corrosion inhibitors. Density functional theory (DFT) was used to predict the ability of inhibition. Room temperature conditions were applied to suggest the optimization of complexes, physical properties, and corrosion parameters. In addition, the HOMO, LUMO, dipole moment, energy gap, and other parameters were used to compare the inhibitors efficiency. Gaussian 09 software with LanL2DZ basis set was used. Total electron density (TED) and electrostatic surface potential (ESP) were utilized to show the sites of adsorption according to electron density.
A 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 MoreThe title compound, [Ru(C12H7Br2N2)2(CO)2], possesses a distorted octahedral environment about the Ru atom, with two cyclometallated 4,40-dibromoazobenzene ligands and two mutually cis carbonyl ligands. The donor atoms are arranged such that the N atoms are respectively trans to a carbonyl ligand and an aryl C atom. Comment The title compound, (I), has been prepared as a minor product of the reaction of Ru3(CO)12 and 4,40-dibromoazobenzene in refluxing n-octane; the major product is the cluster complex Ru3(3-NC6H4Br)2(CO)9 (Willis et al., 2005). Two strong (CO) absorptions at 2039 and 1991 cm1 in the IR spectrum of (I) are consistent with the presence of two mutually cis carbonyl groups. The crystal structure was investigated to ascertai
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