Theoretical chemistry in Belgium

Champagne, Benoı̂t; Deleuze, Michaël S.; Proft, Frank De; Leyssens, Tom

doi:10.1007/s00214-013-1372-6

Cited by 4 publications

(1 citation statement)

References 32 publications

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“…To recognize and describe the roles of organic compounds in molecular terms, quantum chemical approaches were used. Gaussian 09 completely geometrically optimized the 2FPDC and 4FPDC molecular structures in the water phase (neutral and protonated forms), using the operational DFT/B3LYP exchange correlation with the standard 6-311 + + G (2d, 2p) basis package [35,36]. Parameters like high-occupied molecular orbital energies (E HOMO ) and low-unoccupied molecular orbital energies (E LUMO ), energy difference ( E) between LUMO and HOMO, chemical potential (μ) and transferred electron number ( N), absolute electronegativity (χ), absolute hardness (η), and others have been calculated.…”

Section: Quantum Chemical Studiesmentioning

confidence: 99%

Corrosion Inhibition Potential of Dithiohydrazodicarbonamide Derivatives for Mild Steel in Acid Media: Synthesis, Experimental, DFT, and Monte Carlo Studies

AlFalah

Kandemi̇rlı

2021

Arab J Sci Eng

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In the present work, new compounds, namely 2-fluoro phenyl-2,5-dithiohydrazodicarbonamide (2FPDC) and 4-fluoro phenyl-2,5-dithiohydrazodicarbonamide (4FPDC), were successfully synthesized and examined as corrosion inhibitors for mild steel in 1 M HCl. The molecular structures were characterized by Fourier transform infrared spectroscopy (FT-IR) and 1 H, 13 C nuclear magnetic resonance (NMR). A scanning electron microscope (SEM), energy-dispersive X-ray spectroscopy (EDX), and atomic force microscope (AFM) were conducted to identify the surface morphology of mild steel in the absence and existence of a corrosion inhibitor. Several electrochemical techniques have been conducted to evaluate inhibitor efficiency. The influence of immersion time on the efficiency of inhibitors was also investigated. The electrochemical results showed that both compounds appeared to be mixed type. However, 4FPDC is slightly more efficient than 2FPDC (97.3% compared with 96.5% at 1 × 10 −2 M and an immersion time of 5 h). The resistance polarization for inhibitors was found to obey an order of 4FPDC > 2FPDC. The Langmuir isotherm system revealed the best match, and the type of adsorption was physisorption and chemisorption in both compounds. SEM and EDX results have confirmed the presence of particles of inhibitor on the metal surface. A smooth surface was observed in the presence of inhibitors approved by AFM. Quantum chemical results showed that the adsorption of molecules of inhibitor takes place predominantly through protonated structures, and strongly agreed with experimental results. The results reveal that excellent inhibition efficiency was attained even in aggressive conditions, and they can be viewed as novel corrosion inhibitors for mild steel with excellent protection. Keywords Materials and Experimental Methods MaterialsA mild steel rod was purchased from a local market with a chemical composition as follows: (Wt.%): 0.18 C,

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Section: Quantum Chemical Studiesmentioning

confidence: 99%

Corrosion Inhibition Potential of Dithiohydrazodicarbonamide Derivatives for Mild Steel in Acid Media: Synthesis, Experimental, DFT, and Monte Carlo Studies

AlFalah

Kandemi̇rlı

2021

Arab J Sci Eng

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Density Functional Theory Study of Removal of 4-(((4-(Phenyldiazenyl) Phenyl) Imino) Methyl) Benzoic Acid Azo Dye by Boron Nitride-Nanotube, to Investigate a Model for Industrial Wastewater Treatment

Gharebiglu,

Naderi,

Heydarinasab

et al. 2024

Water Air Soil Pollut

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A Theoretical Study of Solvent Effects on the Structure and UV–vis Spectroscopy of 3-Hydroxyflavone (3-HF) and Some Simplified Molecular Models

2023

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Solvent effects on the UV–vis spectra of 3-hydroxyflavone and other structurally related molecules (3-hydroxychromen-4-one, 3-hydroxy-4-pyrone, and 4-pyrone) have been studied by combining time-dependent density functional theory (TDDFT) and the polarizable continuum method (PCM). Among the first five excited states of the four considered molecules, electronic states of n → π* and π → π* nature appear. In general, the stability of the n → π* states decreases as the π space becomes larger in such a way that only for 4-pyrone and 3-hydroxy-4-pyrone are they the first excited states. In addition, they become less stabilized in ethanol solution than the ground state, and this causes blueshift transitions in solution. The opposite trend is found for the π → π* excited states. They are less energetic with the π-system size and when passing from gas phase to solution. The solvent shift also depends strongly on the size of the π systems and on the formation of an intramolecular hydrogen bond; thus, it decreases when going from 4-pyrone to 3-hydroxyflavone. The performance of the three versions (cLR, cLR2, and IBSF) of the specific-state PCM method in predicting transition energies are compared.

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Theoretical chemistry in Belgium

Cited by 4 publications

References 32 publications

Corrosion Inhibition Potential of Dithiohydrazodicarbonamide Derivatives for Mild Steel in Acid Media: Synthesis, Experimental, DFT, and Monte Carlo Studies

Corrosion Inhibition Potential of Dithiohydrazodicarbonamide Derivatives for Mild Steel in Acid Media: Synthesis, Experimental, DFT, and Monte Carlo Studies

Density Functional Theory Study of Removal of 4-(((4-(Phenyldiazenyl) Phenyl) Imino) Methyl) Benzoic Acid Azo Dye by Boron Nitride-Nanotube, to Investigate a Model for Industrial Wastewater Treatment

A Theoretical Study of Solvent Effects on the Structure and UV–vis Spectroscopy of 3-Hydroxyflavone (3-HF) and Some Simplified Molecular Models

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