Density Functional Theory (DFT) at the B3LYP/6-311G basis set level was performed on six new substituted Schiff base derivatives of PINH [(phenylallylidene) isonicotinohydrazide], The calculated quantum chemical parameters correlated to the inhibition efficiency are EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap [ΔE(HOMO-LUMO)], hardness (η), softness (S), dipole moment (μ), electron affinity (EA), ionization potential (IE), the absolute electronegativity (χ), Global electrophilicity index ( ) and the fraction of electron transferred (ΔN), all have discussed at their equilibrium geometry and their correct symmetry (Cs). Comparisons of the order of inhibition efficiency of the Schiff bases derivatives, and local reactivity were analyzed using Mulliken population analysis. The local reactivity has been studied through condensed softness indices in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks. Also vibration frequencies and IR absorption intensities were carried out for the calculated Schiff bases molecules. Also some physical values were studied such as heat of formation and total energy.
New series of metal ions complexes have been prepared from the new ligand 1,5- Dimethyl-4- (5-oxohexan-2- ylideneamino) -2-phenyl- 1H-pyrazol-3 (2H)-one derived from 2,5-hexandione and 4-aminophenazone. Then, its V(IV), Ni(II), Cu(II), Pd(II), Re(V) and Pt(IV) complexes prepared. The compounds have been characterized by FT-IR, UV-Vis, mass and 1H and 13C-NMR spectra, TGA curve, magnetic moment, elemental microanalyses (C.H.N.O.), chloride containing, Atomic absorption and molar conductance. Hyper Chem-8 program has been used to predict structural geometries of compounds in gas phase, the heat of formation, (binding, total and electronic energy) and dipole moment at 298 K.
Two Schiff base ligands L1 and L2 have been obtained by condensation of salicylaldehyde respectively with leucylalanine and glycylglycine then their complexes with Zn(II)were prepared and characterized by elemental analyses , conductivity measurement , IR and UV-Vis .The molar conductance measurement indicated that the Zn(II) complexes are 1:1 non-electrolytes. The IR data demonstrated that the tetradentate binding of the ligands L1 and L2 . The in vitro biological screening effect of the investigated compounds have been tested against the bacterial species Staphlococcus aureus, Escherichia coil , Klebsiella pneumaniae, Proteus vulgaris and Pseudomonas aeruginosa by the disc diffusion method . A comparative study of inhibition values of
... Show MoreNew series of Schiff bases 2(a-j) and corresponding beta-lactam derivatives 3(a-j) were synthesized from cefalexin (1) as starting material. The compound (1) was reacted with different aldehydes and ketones to give Schiff bases derivatives 2(a-j). The synthesized Schiff bases were cyclized by chloroacetyl chloride in the presence of triethylamine to form beta-lactam derivatives 3(a-j). The compounds were characterized by deremination melting point, FT-IR and 1H NMR. The beta-lactam derivatives were screened in vitro antibacterial against some bacterial species
Acetophenone sulfamethoxazole and 3-Nitrobenzophenone sulfamethoxazole were prepared from the reaction of sulfamethoxazole with two ketones. The prepared ligands were identified by (C.H.N) analysis and UV-VIS, FT-IR spectroscopic techniques. Metal complexes of the two ligands were prepared in an aqueous alcohol with Zn (II), Mn (II) and Cu (II) ions with a molar ratio1:1. The proposed general formula for the resulting complexes was [ML.CL2.H2O]H2O .The complexes were characterized by (C.H.N) technique , spectroscopic methods ,conductivity, atomic absorption ,magnetic susceptibility measurements and melting point. According to the results obtained, the suggested geometry is to be octahedral for all the complexes.
Rates of zinc consumption during cathodic protection of a copper pipeline carrying saline water were measured by the loss in weight technique. The study of sacrificial anode cathodic protection of short copper tube using zinc strip extended axially in the pipe revealed that : (i) The increase of zinc consumption with time of exposure (1-3 h's) at different flow rates (turbulent flow) (300-600 l/hr) while the temperature , solution concentration and the pH were fixed at 20ºC, 3.5%wt NaCl, and pH=8 respectively in absence and presence of bacteria.(ii)Increase of zinc consumption with flow rates (300-600 l/hr) at different temperatures (10-40ºC) while solution concentration and time of exposure were fixed at 3.5 %wt NaCl and 3hr's respective
... Show MoreRates of zinc consumption during cathodic protection of a copper pipeline carrying saline water were measured by the loss in weight technique. The study of sacrificial anode cathodic protection of short copper tube using zinc strip extended axially in the pipe revealed that : (i) The increase of zinc consumption with time of exposure (1-3 h's) at different flow rates (turbulent flow) (300-600 l/hr) while the temperature , solution concentration and the pH were fixed at 20ºC, 3.5%wt NaCl, and pH=8 respectively in absence and presence of bacteria.(ii)Increase of zinc consumption with flow rates (300-600 l/hr) at different temperatures (10-40ºC) while solution concentration and time of exposure were fixed at 3.5 %wt NaCl and 3hr's respect
... Show MoreConcrete structures are exposed to aggressive environmental conditions that lead to corrosion of the embedded reinforcement and pre-stressing steel. Consequently, the safety of concrete structures may be compromised, and this requires a significant budgets to repair and maintain critical infrastructure. Prediction of structural safety can lead to significant reductions in maintenance costs by maximizing the impact of investments. The aim of this paper is to establish a framework to assess the reliability of existing post-tensioned concrete bridges. A time-dependent reliability analysis of an existing post-tensioned involving the assessment of Ynys-y-Gwas bridge has been presented in this study. The main cause of failure of this bridge was c
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The aim of this paper is to investigate and discuss the mechanisms of corrosion of epoxy coatings used for potable water tanks. Two distinct types of Jotun epoxy coatings: Tankguard 412 contained polyamine cured epoxy and Penguard HB contained polyamide cured epoxy, were tested and studied using the electrochemical impedance spectroscopic (EIS) method. The porosity of epoxy coatings was determined using EIS method. The obtained results showed that the two epoxy coatings have excellent behavior when applied and tested in potable water of Basrah city. Polyamine is more resistance to water corrosion compared to polyamide curing epoxy and has high impedance values. Microscopic inspection after te
... Show MoreMango fruit is one of the most nutritionally rich fruits with unique flavor, this fruit belonged to family of Anacardiaceae and it is an excellent source of vitamins specially vitamin A, carotene pigments and potassium. In this study the antimicrobial activity of mango seeds extract has been investigated against gram positive bacteria (Staphylococcus aureus and Bacillus spp.) and gram negative bacteria (Pseudomonas aeruginosa and E. coli) and yeast Candida albicans by well diffusion method in nutrient agar and the results were expressed as the diameter of bacterial inhibition zones surrounding the wells, and the antibiofilm of its extracts was observed against Staphylococcus aureus. The seeds extractions prepared by two solvents: 85% eth
... Show MoreMango fruit is one of the most nutritionally rich fruits with unique flavor, this fruit belonged to family of Anacardiaceae and it is an excellent source of vitamins specially vitamin A, carotene pigments and potassium. In this study the antimicrobial activity of mango seeds extract has been investigated against gram positive bacteria (Staphylococcus aureus and Bacillus spp.) and gram negative bacteria (Pseudomonas aeruginosa and E. coli) and yeast Candida albicans by well diffusion method in nutrient agar and the results were expressed as the diameter of bacterial inhibition zones surrounding the wells, and the antibiofilm of its extracts was observed against Staphylococcus aureus. The seeds extractions prepared by two solvents: 8
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