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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) ...
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 ...