Theoretical Study of a New Group of Corrosion Inhibitors

Gómez, Badhin; Likhanova, Natalya V.; Aguilar, M.; Olivares, Octavio; Hallen, J.M.; Martínez-Magadán, José Manuel

doi:10.1021/jp052188k

Cited by 75 publications

(26 citation statements)

References 58 publications

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“…This supports the fact that though there are some slight irregularities in the order in some cases, researchers had proposed that the adsorption on the metal surface depends mainly on the physicochemical properties of the inhibitor group, such as the functional groups, electron density of the donor atom and p-orbital character. The molecular electronic structure and the number of adsorption active centers such as S, N, and O atoms, the molecular size, the mode of adsorption, the formation of metallic complexes, and the projected area of the inhibitor on the metallic surface (degree of surface coverage) also affect the inhibition efficiency [4,15,28,102]. Reportedly, excellent corrosion inhibitors are usually organic compounds which not only offer electrons to unoccupied orbital of the metal but also accept free electrons from the metal [22,30].…”

Section: Resultsmentioning

confidence: 99%

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Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Ebenso

Arslan

Kandemi̇rlı

et al. 2010

Int J of Quantum Chemistry

149

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Density functional theory (DFT) at the B3LYP/6-31G (d,p) and BP86/ CEP-31G* basis set levels and ab initio calculations using the RHF/6-31G (d,p) methods were performed on four sulfonamides (namely sulfaacetamide (SAM), sulfapyridine (SPY), sulfamerazine (SMR), and sulfathiazole (STI)) used as corrosion inhibitors for mild steel in acidic medium to determine the relationship between molecular structure and their inhibition efficiencies (%IE). The order of inhibition efficiency obtained was SMR > SPY > STI > SAM which corresponded with the order of most of the calculated quantum chemical parameters namely E HOMO (highest occupied molecular orbital energy), E LUMO (lowest unoccupied molecular orbital energy), the energy gap (DE), the Mulliken charges on the C, O, N, S atoms, hardness (g), softness (S), polarizability (a), dipole moment (l), total energy change (DE T ), electrophilicity (x), electron affinity (A), ionization potential (I), the absolute electronegativity (v), and the fraction of electrons transferred (DN). Quantitative structure activity relationship (QSAR) approach has been used and a correlation of the composite index of some of the quantum chemical parameters was performed to characterize the inhibition performance of the sulfonamides studied. The results showed that the %IE of the sulfonamides was closely related to some of the quantum chemical parameters but with varying degrees/order. The calculated %IE of the sulfonamides studied was found to be close to their experimental corrosion inhibition efficiencies. The experimental data obtained fits the Langmuir adsorption isotherm. The negative sign of the E HOMO values and other thermodynamic parameters obtained indicates that the data obtained supports physical adsorption mechanism.

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Section: Resultsmentioning

confidence: 99%

“…Recently, Parr et al [101] and Gomez et al [102] and Chattaraj et al [103] and Liu [104] have introduced an electrophilicity index (x) defined as…”

Section: Calculation Methodsmentioning

confidence: 99%

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Ebenso

Arslan

Kandemi̇rlı

et al. 2010

Int J of Quantum Chemistry

149

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“…The former six descriptors (α, μ, E LUMO , E HOMO , Q H , and q -) are presented in the modified theoretical linear solvation energy relationship model. 21 For 98 alkenes C 1 R 3 R 4 =C 2 R 5 R 6 (C 1 contains less pendent groups than C 2 ), three types of Fukui indices were calculated for C 1 and C 2 atoms with following equations: 22,23 (for electrophilic attack) are , respectively, Mulliken atom charges of the neutral, cationic, and anionic species. Thus six Fukui indices were calculated for each alkene.…”

Section: Molecular Descriptorsmentioning

confidence: 99%

Prediction of Reaction Rate Constants of Hydroxyl Radical With Organic Compounds

Chen

Zhang

2014

J. Chil. Chem. Soc.

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In this work we have performed a QSAR study of atmospheric reactions with hydroxyl radical, at the B3LYP level of theory with 6-31G(d) basis set. Molecular descriptors selected by applying multiple linear stepwise regression (MLR) analysis were used to predict the reaction rate constants (-logk OH ) of OH radicals with organic compounds in the atmosphere, including 98 alkenes and 80 aromatic compounds. For setting our reactions, we have calculated 98 alkenes and 80 aromatic compounds. A four-descriptor MLR model (rms = 0.102 and R 2 = 0.938) for 98 alkenes was developed based on the number of R=CHX functional group counts, E HOMO parameter, and Fukui indices of the double-bonded C atoms. We found vinyl chemicals with conjugated double bonds and electron-donor substituents are the most reactive systems; while alkenes with multiple halogen substitutions are the least reactive molecules. Additionally, a three-descriptor MLR model (rms = 0.282 and R 2 = 0.910) was built to predict OH radical rate constants for 80 aromatic compounds, which was dominated by the E HOMO parameter, a topological descriptor for steric hindrance, and the most positive net atomic charge on hydrogen atoms. Aromatics with electron-donor and electron-acceptor groups, respectively, possess high and low degradation rates. The halogen aromatics are less reactive, especially for aromatics with multiple halogen substitutions. In comparison to existing models, the two models obtained in this paper show better statistical quality.

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“…New formulations of inhibitors including simple amino acids (alanine, glycine, and leucine) [42] or polyamino acids (such as aspartates and glutamates) have been investigated [43].…”

Section: Corrosion Inhibitorsmentioning

confidence: 99%

Current and future corrosion challenges for a reliable and sustainable development of the chemical, refinery, and petrochemical industries

Ropital

2009

Materials & Corrosion

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The chemical, refinery, and petrochemical industries are facing new challenges in order to develop more environment friendly processes and to manufacture “green” products. Corrosion management is an essential element for the development of a sustainable industrial society, including issues such as the selection and development of corrosion resistant materials, coatings, and environment friendly inhibitors. In this paper, some specific challenges will be discussed. In the chemical industry, the replacement of volatile and toxic solvents by green ones such as supercritical water processes, ionic liquid, or the use of carbon dioxide as an alternative solvent, requires specific corrosion management policies. Another issue for the refinery industry concerns new feedstocks such as opportunity crudes containing corrosive naphthenic acids or the transformation of biomass feed into bio‐oils and biomaterials. Synthetic gas is also becoming a crucial intermediate in natural gas, coal or biomass to hydrocarbon liquids (XTL) processes. Other environmental aspects are the limitation of green house gas (GHG) release from the plants by implementation of CO2 capture processes and the environment friendly management of water including more restrictive steps concerning its disposal. The implementation of advanced inspection and corrosion control management is also a major element of progress for a sustainable development of the chemical, refinery, and petrochemical industries.

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Theoretical Study of a New Group of Corrosion Inhibitors

Cited by 75 publications

References 58 publications

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Prediction of Reaction Rate Constants of Hydroxyl Radical With Organic Compounds

Current and future corrosion challenges for a reliable and sustainable development of the chemical, refinery, and petrochemical industries

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