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.
his study aims to determine most stable isobar from some isobaric elements with mass number (A= 50-65 & 180-195). This aim achieved by, firstly: plot mass parabolas for these isobaric family, second: calculated the atomic number for most stable isobar (ZA) value. To plot the mass parabola, the binding energy (B.E) calculated from semi empirical formula for these isobars. The mass number (A) plotted as a function to the (ZA) for each range; we get a linear relationship between them. An empirical formula for the most stable isobar has been developed from this linear dependence. From the results, we can see that mass parabolas for isobaric elements with odd mass number (A) are different from the mass parabolas of even mass number (A) isobars,
... Show MoreIn modern era, which requires the use of networks in the transmission of data across distances, the transport or storage of such data is required to be safe. The protection methods are developed to ensure data security. New schemes are proposed that merge crypto graphical principles with other systems to enhance information security. Chaos maps are one of interesting systems which are merged with cryptography for better encryption performance. Biometrics is considered an effective element in many access security systems. In this paper, two systems which are fingerprint biometrics and chaos logistic map are combined in the encryption of a text message to produce strong cipher that can withstand many types of attacks. The histogram analysis o
... Show MoreThe term "nano gold," also known as "gold nanoparticles," is commonly used. These particles are extremely small, with a diameter of less than 100 nm, which is only a fraction of the width of a human hair. Due to their tiny size, nano gold particles are often found in a colloidal solution, where they are suspended in a liquid stabilizer. This colloidal gold is essentially another name for nano gold. The main method for producing gold nanoparticles in a colloidal solution is the citrate synthesis technique, which involves combining different solutions to precipitate the gold nanoparticles. In biological systems, copper complexes play a significant role at the active sites of many metalloproteins. These complexes have potential applications in
... Show MoreAASAH Enass J Waheed, Shatha MH Obaid, Research Journal of Pharmaceutical, Biological and Chemical Sciences, 2019 - Cited by 5