A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.
Some new cyclic imides are prepared by the reaction of ampicillin drug with different cyclic anhydrides as a first step to form amic acids for ampicillin drug. The second step includes the reaction of prepared amic acids with acetic anhydride and anhydrous sodium acetate with heating in THF as a solvent to give cyclic imide compounds. These compounds are identified by melting points, FT-IR, 1H-NMR, and biological activity
Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequ
... Show MoreThe aim of this study was to know the inhibition activity of squeezed grape waste extract on Bacillus stearpthermophilus by using three different tempretures degree 40, 60 and 80c, in order to reduce the time exposure of food for preservation. This study include two branchs: First: isolation and identification of Bacillus stearothermophilus from soil, 5 sample were collected from the soil of the college agriculture/Baghdad university. Samples were cultured on nutrient agar, microscopic and culturing tests were conducted and many biochemical tests were done. The isolates were cultivated at 55 c and 65 c for differentiate it from Bacillus coagulans which is can't grow at 65 co. The c
... Show MoreThe effect of time (or corrosion products formation) on corrosion rates of carbon steel pipe in aerated 0.1N NaCl
solution under turbulent flow conditions is investigated. Tests are conducted using electrochemical polarization
technique by determining the limiting current density of oxygen reduction in Reynolds number range of 15000 to 110000
and temperature range of 30 to 60oC. The effect of corrosion products formation on the friction factor is studied and
discussed. Corrosion process is analyzed as a mass transfer operation and the mass transfer theory is employed to
express the corrosion rate. The results are compared with many proposed models particularly those based on the
concept of analogy among momentum, heat,
in this work the polymides were prepared as rthemally stable polymers by diffrent ways
Continuous functions are novel concepts in topology. Many topologists contributed to the theory of continuous functions in topology. The present authors continued the study on continuous functions by utilizing the concept of gpα-closed sets in topology and introduced the concepts of weakly, subweakly and almost continuous functions. Further, the properties of these functions are established.
This paper deals with the preparation of new monomers and polymers which including heterocyclic unit. The diacid chlorides compounds [1-3] were prepared from the reaction of glutaric acid, adipic acid, terephthalic acid with thionyl chloride. Succinic acid reacted with ethanol to produce compound [4]. Compound [4] reacted with hydrazine hydrate to obtain succinic hydrazide [5].Compound [5] reaction with CS2 and KOH in absolute ethanol to produce compound [6].The polymers [7-12] have been created by reacting diacid chlorides compounds [1-3] with compound[5] or [6] in dry pyridine with some drops of DMF. The topology of produced compounds has characterized through their spectral and analytical data as in FT-IR spectra, Thermal analysis [DSC,
... Show More