DFT calculations were performed for triphenyltin(IV) 5-chlorosalicylate (1) in gas phase using Firefly QC package. Quantum mechanical demonstrate that both the carboxylate oxygens of ligand are connected with tin(IV) center a bidentate fashion 1. The phenyl group precursor and COOSn moiety coplanar. calculated ELUMO EHOMO values describe comparative electron accepting donating abilities....

The potentials of six thiosemicarbazide derivatives towards corrosion inhibition were investigated theoretically using density functional theory (DFT) and quantitative structural-activity relationships (QSARs) methods. Their performance as inhibitors evaluated their calculated quantum chemical parameters such molecular weight, softness, electronegativity, dipole moments, hardness, bandgap energ...

The synthesized oligo [4-(methoxyphenyl) acetonitrile] (OMPA) was chemically modified by Knoevenagel condensation of OMPA with dimethylformamide dimethyl acetal (DMF-DMA). obtained oligomer is composed short chains poly [3-(dimethylamino)-2-(4-methoxyphenyl)acrylonitrile] and denoted OMFA. Experimental measurements: ultraviolet-visible (UV-vis), steady-state time-resolved photoluminescence spec...

ABSTRACT 
 The efficiency of the anti-thyroid, Carbimazole, expired drug, (CD), as corrosion inhibitor for mild steel in 0.5MHCl was investigated by weight loss method. Data obtained from measurement were analysed, and results show that, used Carbimazole drug a good inhibitor. inhibition increases with increasing concentration CD reached maximum value 84.95% at 30 OC 100 ppm adsorption iso...

This study was synthesized: 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-phenylthiourea and 1-(4-chlorophenyl)-3-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)thiourea. Fourier-Transform Infrared (FT-IR) spectroscopy Nuclear Magnetic Resonance (NMR) were used to characterize the molecular formula. Theoretical vibration computed with Gaussian 09W software, corrosion inhibiting activity quant...

The behavior of phenol was studied and determined using the modified carbon paste electrode (MCPE) with nickel oxide nanoparticles doped by nitrogen quantum dots as nanoadsorbent (NiO - NCQD) cyclic voltammetry (CV). MCP manufactured in a laboratory. consisted 12% (NiO-NCQD), ­ 44% graphite powder paraffin oil to get carbonate paste. Cyclic can provide information; such: diffusion coefficient (...

The corrosion inhibitor behaviors of the molecules 1H-Pyrrole, Furan, and Thiophene were examined using computational quantum method. density functional theory (DFT) was applied to 6-31G (d, p) basis set, parameters such as energy highest occupied molecular orbital (EHOMO), lowest unoccupied (ELUMO), difference (ΔE) dipole moment (μ) calculated. These are correlated with effects organic compoun...

The inhibition activity of thione–thiol tautomers of 2-mercapto-1-methylimidazole (MMI), namely 1-methyl-1Himidazole-2 (3H)-thione (M1) and 1-methyl-1H-imidazole-2-thiol (M2) has been performed using density functional theory (DFT) B3LYP/6-311G (d, P) basis set level in order to elucidate the different inhibition efficiencies of these compounds as corrosion inhibitors. The calculated structural...

The anticorrosion ability of a synthesized coumarin, namely 2-(coumarin-4-yloxy)acetohydrazide (EFCI), for mild steel (MS) in 1 M hydrochloric acid solution has been studied using a weight loss method. The effect of temperature on the corrosion rate was investigated, and some thermodynamic parameters were calculated. The results indicated that inhibition efficiencies were enhanced with an incre...