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Quantum chemical calculations, molecular dynamics simulation and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 1: Mono-azo dye derivatives
(ELSEVIER SCIENCE BV, 2016)
This study consists of two parts. In the first part, the inhibitive performance of six mono-azo dye (MAD_ 1 6 ) derivatives was investigated experimentally (gravimetric, thermometric, UVvisible spec-trophotometric and ...
New insights from the relation between lattice energy and bond stretching force constant in simple ionic compounds
(PERGAMON-ELSEVIER SCIENCE LTD, 2017)
Lattice energy and bond stretching force constant are two quantities considered in many fields of chemistry and physics. Both quantities can be used to describe the stability or reactivity of a simple system. In the present ...
Synthesis and use of trans-dichlorido-tetrakis-(N-R-imidazole)nickel(II) complexes in Kumada-Tamao-Corriu cross-coupling reactions
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)
Two dichlorido-tetrakis-(N-R-imidazole)nickel(II) complexes (R = 2,6-diisopropylphenyl (1): methyl (2)) have been synthesised. A single crystal X-ray diffraction study was carried out for 1, which revealed a centrosymmetric ...
A novel lattice energy calculation technique for simple inorganic crystals
(ELSEVIER SCIENCE BV, 2017)
In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals ...
Quantum chemical calculations, molecular dynamic (MD) simulations and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 2: Bis-azo dye derivatives
(ELSEVIER SCIENCE BV, 2018)
The adsorption behavior and inhibition mechanism of five synthesized bis-azo dye (BAD) derivatives on the corrosion of iron in aerated HNO3 and NaOH were investigated by performing potentiostatic polarization, weight loss ...
Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches
(ROYAL SOC CHEMISTRY, 2016)
The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, 1-(2-pyrrolecarbonyl)-benzotriazole (PBTA), 1-(2-thienyLcarbonyl)-benzotriazole (TBTA), 2-phosphonoacetic acid (PAA) ...
Quantum Chemical Studies on the Corrosion Inhibition of Fe78B13Si9 glassy alloy in Na2SO4 Solution of Some Thiosemicarbazone Derivatives
(ESG, 2018)
In this study, the density functional theory (DFT) at the gradient-corrected correlation functional of Lee-Yang-Parr (B3LYP) functional with 6-311++G(2d,2p), correlation-consistent, polarized valence, X-zeta (cc-pVTZ) basis ...
A new equation for calculation of chemical hardness of groups and molecules
(TAYLOR & FRANCIS LTD, 2015)
Chemical hardness is considered to be a useful theoretical descriptor in many experimental and theoretical studies and this concept has several important applications in chemistry. In this study, an equation for atomic ...
Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion
(ELSEVIER SCIENCE BV, 2016)
DFT and Monte Carlo simulation were performed on three Schiff bases namely, 4-(4-bromophenyl)-N'-(4-methoxybenzylidene)thiazole-2-carbohydrazide (BMTC), 4-(4-bromophenyl)-N'-(2,4-dimethoxybenzylidene)thiazole-2-carbohydrazide ...
Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron
(ELSEVIER SCIENCE BV, 2016)
In the present study, to predict corrosion inhibition performances of 2-amino-4-(4-chlorophenyl)-thiazole (Inh1), 2-amino-4-(4-bromophenyl)-thiazole (Inh2), 4-(2-aminothiazole-4-yl)-phenol (Inh3), 5,5'-(ethane-1,2-diyldi ...