inhibitory effect of three benzothiazole derivatives (1, 3-benzothiazol-2-amine (bta), 6-methyl-1, 3-benzothiazol-2-amine (mbta) and 2-amino-1, 3-benzothiazole-6-thiol (tbta)) on corrosion of carbon steel has been studied using density functional theory (dft) method in gas and aqueous phases. quantum chemical parameters such as ehomo (highest occupied molecular orbital energy), elumo (lowest un...

Cefixime, a third-generation semi-synthetic cephalosporin antibiotic was used as copper corrosion inhibitor in 1M HNO3 solution. The study conducted through the weight loss technique at 298 - 318 K and theoretical studies based on quantum chemistry. studied drug inhibited of over cefixime concentration range (0.02 2 mM). inhibition efficiency increased with an increase to reach 91.07% mM, but d...

Benzidine and its 3,3'-diamino, 3,3'-dimethyl, 3,3'-dimethoxy, 3,3'-difluoro, 3,3'-dichloro, 3,3'-dibromo, 3,3'-dicarbomethoxy and 3,3'-dinitro derivatives together with 2-nitrobenzidine and 3-nitrobenzidine were compared for their in vitro and in vivo genotoxicity. Relative mutagenicity was established with Salmonella strains TA98, TA98/1,8-DNP6 and TA100 with and without S9 activation. All th...

The electrocatalytic properties of metal oxides (MO = Fe3O4, ZnO) nanoparticles doped phthalocyanine (Pc) and functionalized MWCNTs, decorated on glassy carbon electrode (GCE) was investigated. Successful synthesis of the metal oxide nanoparticles and the MO/Pc/MWCNT composite were confirmed using UV-Vis, EDX, XRD and TEM techniques. Successful modification of GCE with the MO and their composit...

The inhibition potential of four Quinoxaline derivatives namely 1,4-dihydroquinoxaline-2,3dione, (3E)-3-hydrazinylidene-3,4-dihydroquinoxalin-2(1H)-one, 1-[(2E)-3-oxo-3,4dihydroquinoxalin-2(1H)-ylidene]urea and 1-[(2E)-3-oxo-3,4-dihydroquinoxalin-2(1H)ylidene]thiourea have been investigated against mild steel in 1M H2SO4 solution using conventional weight loss, electrochemical impedance spectro...

A comprehensive review of quantitative structure-activity relationships (QSAR) allowing the prediction of the fate of organic compounds in the environment from their molecular properties was done. The considered processes were water dissolution, dissociation, volatilization, retention on soils and sediments (mainly adsorption and desorption), degradation (biotic and abiotic), and absorption by ...

Photocatalytic H2O2 production is an innovative on-site synthesis method to treat organic pollutants through Fenton-like reactions, avoiding the need and potential liability of storage transportation. Accurate quantification crucial explore mechanism photocatalytic optimize reaction parameters. In this work, three common methods (i.e., titration with potassium permanganate (KMnO4), colorimetry ...

In this study, the enzyme activity of anthraquinone compounds which were synthesized beforehand by our research group was investigated. Molecular docking studies performed for 1-(4-aminophenylthio)anthracene-9,10-dione (3) and 1-(4-chlorophenylthio)anthracene-9,10-dione (5). Compound 3 from reaction 1-chloroanthraquinone (1) 4-aminothiophenol (2). 5 4-chlorothiophenol (4). Anthraquinone analogs...

Molecular dynamics (MD) simulation and Density functional theory (DFT) methods were applied to the two thiocarbohydrazides derivatives (T1 and T2) as corrosion inhibitors for carbon steel in aqueous phase. Experimental results have shown that the corrosion rate follows the below order: T1>T2. Quantum chemical parameters such as hardness (η), electrophilicity (ω),polarizability (α), dipole momen...

This paper investigates the importance of substituent placement when designing low-molecular mass π-organogelators. The electron-deficient NO2 substituent was systematically added to novel T-shaped phenazines to examine electronic as well as assembly properties. This T-shaped molecular platform promotes selective electronic tuning, which can be theoretically analyzed by examining the system's f...