DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors

doi:10.1007/S00894-006-0135-X

Paper

DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors

Published Sep 7, 2006 · Hengliang Wang, Xueye Wang, Hanlu Wang

Journal of Molecular Modeling

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239

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2

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Abstract

AbstractIn the present work, a theoretical study of five bipyrazolic-type organic compounds, 4-{bis[(3,5-dimethyl-1H-pyrazolyl-1-yl)methyl]-amino}phenol (1), N1,N1-bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl}]-N4,N4-dimethyl-1,4-benzenediamine (2), N,N-bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline (3), 4-[bis(3,5-dimethyl pyrazol-1-yl-methyl)-amino]butan-1-ol (4) and ethyl4-[bis(3,5-dimethyl-1H-pyrazol-1-yl-methyl) aminobenzoate] (5), has been performed using density functional theory (DFT) at the B3LYP/6-31G(d) level in order to elucidate the different inhibition efficiencies and reactive sites of these compounds as corrosion inhibitors. The efficiencies of corrosion inhibitors and the global chemical reactivity relate to some parameters, such as EHOMO, ELUMO, gap energy (ΔE) and other parameters, including electronegativity (χ), global hardness (η) and the fraction of electrons transferred from the inhibitor molecule to the metallic atom (ΔN). The calculated results are in agreement with the experimental data on the whole. In addition, the local reactivity has been analyzed through the Fukui function and condensed softness indices.

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New bipyrazole derivatives show potential as corrosion inhibitors, with their inhibition efficiencies and reactive sites influenced by parameters like EHOMO, ELUMO, gap energy, and electronegativity.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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Paper

DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors

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References

New bipyrazolic derivatives as corrosion inhibitors of steel in 1 M HCl

Bipyr 1 and Bipyr 2 effectively inhibit steel corrosion in 1M HCl, with inhibition efficiency increasing with concentration, reaching 96 and 92% at 5 104 M for Bipyr 1, respectively.

New bipyrazole derivatives as corrosion inhibitors for steel in hydrochloric acid solutions

Bipyrazol-4 is the best corrosion inhibitor for mild steel in hydrochloric acid solutions, with its efficiency decreasing with increasing temperature in the 308-353 K range.

Inhibitive action of two bipyrazolic isomers towards corrosion of steel in 1 M HCl solution

Bipyrazolic isomers, 4-bis[(1,5-dimethyl-1H-pyrazolyl-3-yl)methyl]aminophenol (isomer 1), and 4-bis[(3,5-dimethyl-1H-pyrazolyl-1-yl)methyl]

DFT STUDIES OF PYRIDINE CORROSION INHIBITORS IN ELECTRICAL DOUBLE LAYER: SOLVENT, SUBSTRATE, AND ELECTRIC FIELD EFFECTS

Pyridine derivatives effectively inhibit corrosion of iron and aluminum in acid media, with vertical adsorption through nitrogen atoms for aluminum and both vertical and planar adsorptions for iron.

Quantum chemical approach of corrosion inhibition

Quantum chemical studies show clear links between corrosion inhibition and experimental efficiencies, and a composite index can be used to characterize inhibitor performance.

Citations

A Theoretical Study of Phytochemicals as Green Corrosion Inhibitors

Phytochemicals, such as eugenol, cinnamaldehyde, and cinnamic acid, effectively inhibit corrosion, with eugenol showing the highest adsorption energy and cinnamaldehyde being the least effective.

Using of Extracted Tannin from the Bark of Gray Avicennia Marina (Avicennia Marina) and Cordia Myxa (Cordia Myxa) Trees as Corrosion Green Inhibitors for Carbon Steel Alloy in Acidic Media.

Tannin extracts from gray Avicennia marina bark and Cordia myxa bark show high efficiency as corrosion inhibitors for carbon steel alloys, with up to 83% inhibition at 25 degrees Celsius.

Novel organoselenides as efficient corrosion inhibitors for N80 steel in a 3.5 wt% sodium chloride solution

Novel organoselenides show high corrosion inhibition efficiency for N80 steel in a 3.5 wt% sodium chloride solution, with the Ni(MSeO) 2 (H 2 O) 2 chelate showing superior performance.

Acetylcholine and Butyrylcholine Esterase Inhibitory Potential of Newly Synthesized Halogenated Compounds: In Vitro, In Silico and MD Simulation

Newly synthesized Schiff bases show potential in curing Alzheimer's disease by inhibiting enzymes related to this disease.

Synthesis and anticorrosion properties of N-aryl-N1-pyridylthioureas and their benzylated products

N-aryl-N1-pyridylthioureas and their benzylated products show increased anti-corrosion efficiency, with pyridine salts showing higher corrosion inhibition coefficients.

DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors

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References

New bipyrazolic derivatives as corrosion inhibitors of steel in 1 M HCl

Bipyr 1 and Bipyr 2 effectively inhibit steel corrosion in 1M HCl, with inhibition efficiency increasing with concentration, reaching 96 and 92% at 5 104 M for Bipyr 1, respectively.

New bipyrazole derivatives as corrosion inhibitors for steel in hydrochloric acid solutions

Bipyrazol-4 is the best corrosion inhibitor for mild steel in hydrochloric acid solutions, with its efficiency decreasing with increasing temperature in the 308-353 K range.

Inhibitive action of two bipyrazolic isomers towards corrosion of steel in 1 M HCl solution

Bipyrazolic isomers, 4-bis[(1,5-dimethyl-1H-pyrazolyl-3-yl)methyl]aminophenol (isomer 1), and 4-bis[(3,5-dimethyl-1H-pyrazolyl-1-yl)methyl]

DFT STUDIES OF PYRIDINE CORROSION INHIBITORS IN ELECTRICAL DOUBLE LAYER: SOLVENT, SUBSTRATE, AND ELECTRIC FIELD EFFECTS

Pyridine derivatives effectively inhibit corrosion of iron and aluminum in acid media, with vertical adsorption through nitrogen atoms for aluminum and both vertical and planar adsorptions for iron.

Quantum chemical approach of corrosion inhibition

Quantum chemical studies show clear links between corrosion inhibition and experimental efficiencies, and a composite index can be used to characterize inhibitor performance.

Citations

A Theoretical Study of Phytochemicals as Green Corrosion Inhibitors

Phytochemicals, such as eugenol, cinnamaldehyde, and cinnamic acid, effectively inhibit corrosion, with eugenol showing the highest adsorption energy and cinnamaldehyde being the least effective.

Using of Extracted Tannin from the Bark of Gray Avicennia Marina (Avicennia Marina) and Cordia Myxa (Cordia Myxa) Trees as Corrosion Green Inhibitors for Carbon Steel Alloy in Acidic Media.

Tannin extracts from gray Avicennia marina bark and Cordia myxa bark show high efficiency as corrosion inhibitors for carbon steel alloys, with up to 83% inhibition at 25 degrees Celsius.

Novel organoselenides as efficient corrosion inhibitors for N80 steel in a 3.5 wt% sodium chloride solution

Novel organoselenides show high corrosion inhibition efficiency for N80 steel in a 3.5 wt% sodium chloride solution, with the Ni(MSeO) 2 (H 2 O) 2 chelate showing superior performance.

Acetylcholine and Butyrylcholine Esterase Inhibitory Potential of Newly Synthesized Halogenated Compounds: In Vitro, In Silico and MD Simulation

Newly synthesized Schiff bases show potential in curing Alzheimer's disease by inhibiting enzymes related to this disease.

Synthesis and anticorrosion properties of N-aryl-N1-pyridylthioureas and their benzylated products

N-aryl-N1-pyridylthioureas and their benzylated products show increased anti-corrosion efficiency, with pyridine salts showing higher corrosion inhibition coefficients.

Novel organoselenides as efficient corrosion inhibitors for N80 steel in a 3.5 wt% sodium chloride solution