Quantum Chemical Study of Nitrogen and Sulphur Containing Substances as Inhibitors of the Corrosion and Hydrogenation of Steel

Beloglazov, G.S.; Beloglazov, S.

doi:10.1533/9781845698768.143

Cited by 5 publications

(7 citation statements)

References 3 publications

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“…10,11 In addition, some workers have shown that the quantum mechanical properties of an inhibitor can be directly related to its efficiency. [12][13][14] Recent studies have focussed on developing a quantitative structure activity relationship ͑QSAR͒ based on correlations between calculated molecular descriptors and inhibitor efficiencies for a small number of homologous series of molecules. 9,[15][16][17][18][19] Similarly, Singh and co-workers studied the structure-activity relationship of ϳ130 inhibitor compounds.…”

mentioning

confidence: 99%

Predicting the Adsorption Properties of Carbon Dioxide Corrosion Inhibitors Using a Structure-Activity Relationship

Durnie

Marco

Kinsella

et al. 2005

J. Electrochem. Soc.

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This paper presents a fundamental study of the influence of various chemical inhibitors on the corrosion rate of mild steel in brine electrolyte under carbon dioxide conditions. The corrosion inhibitors were fitted to a Temkin adsorption isotherm, and various fundamental constants of adsorption (i.e., adsorption equilibrium constants and molecular interaction constants) have been obtained. The inhibitor adsorption mechanism has been discussed in terms of thermodynamics (i.e., normalΔH, normalΔG, and normalΔSfalse), and this revealed that some compounds chemisorb onto the steel electrode. In addition, molecular modeling was undertaken using PCSSPARTAN Plus and HyperChem Professional, and the various molecular parameters have been correlated with the thermodynamic adsorption properties of the inhibitors. Three-parameter and four-parameter fits for both negative and positive models are discussed. Multiple linear regression was performed on various combinations of molecular descriptors to describe the enthalpies and entropies of adsorption. Similarly, principal component analysis (PCA) was employed to corroborate the scientifically based selection of molecular descriptors used in the multivariate regression models. © 2004 The Electrochemical Society. All rights reserved.

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mentioning

confidence: 99%

Predicting the Adsorption Properties of Carbon Dioxide Corrosion Inhibitors Using a Structure-Activity Relationship

Durnie

Marco

Kinsella

et al. 2005

J. Electrochem. Soc.

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“…9 In fact, some studies have found relationships between quantum mechanical calculations and inhibitor efficiency but have generally involved a study of homologous series of molecules and often not under carbon dioxide corrosion conditions. 10,11 Lukovits et al have also used quantum mechanical calculations to relate experimental inhibition efficiencies to molecular structure for some thiourea 12,13 and triamine compounds 14 but did not extend this approach to exploring relationships between classes of compounds, as undertaken in this study.…”

mentioning

confidence: 99%

Development of a Structure‐Activity Relationship for Oil Field Corrosion Inhibitors

Durnie

Marco

Jefferson

et al. 1999

J. Electrochem. Soc.

331

139

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Corrosion rate data for mild steel corrosion inhibitors in carbonated brine media were fitted to the Temkin adsorption isotherm. The fundamental constants of the Temkin adsorption isotherm, i.e., molecular interaction and adsorption equilibrium constants, were used to glean important information about the behavior of adsorbed corrosion inhibitors. Adsorption data were also used to calculate Δ ad H , Δ ad G , and Δ ad S , and the results demonstrated that some compounds are chemisorbed onto the electrode. Significantly, it has been found that chemisorption of corrosion inhibitors can yield very good film persistency (i.e.. corrosion protection even when the inhibitor is no longer present). Molecular modeling using the quantum mechanical program PCSpartan plus, along with a comparative analysis of adsorption data for a broad range of inhibitor molecules, has been used to derive a tentative structure/activity relationship for some oil field corrosion inhibitors. © 1999 The Electrochemical Society. All rights reserved.

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“…Just as an example, the opportunity of modelling adsorption of molecular systems containing up to say 80 atoms (20…40 of which are representing metal adsorbent within a cluster «adsorbed Oin + adsorbent») even using the most well defined (and thus the most complicated) quantum chemical methods (i.e. ab initio methods) is now feasible [1][2][3][4][5][6][7][8][9][10], and no more an utopia. The task of such «digital experiment» is to serve the aim of purposeful organic synthesis of efficient inhibitors of corrosion and hydrogen absorption of metals on the basis of known qualitative and quantitative structure-to-property relationships.…”

Section: Approach To the Study Of Mechanism Of Inhibitive Actionmentioning

confidence: 99%

Quantum chemical study of organic inhibitors of corrosion and hydrogen absorption An investigation of the mechanism of bainite transformation in experimental 0.2c-1v-2mn steel An investigation of the mechanism of bainite transformation in experimental 0.2c-1v-2mn steel

Beloglazov¹

2012

Advances in Materials Sciences

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Results of quantum chemical calculations of the molecules of organic inhibitors (Oin) of corrosion and hydrogen absorption by metals (particularly, p-R-C 6 H 4-SO 2-NH 2 where R= F, Cl, Br, CH 3) both in free state and adsorbed on cluster modeling aluminium surface containing 20 atoms of Al are compared to experimental data on efficiencies of protective action (EPA) against corrosion by this metal. Energies of boundary orbitals (HOMO, LUMO) and dipole moments of isolated molecules of Oin as well as changes of atomic charges on Oin atoms when Oin molecule adsorbed have been computed using semi-empiric MNDO quantum chemistry method. It was found that correlation coefficients between EPA and changes of electric charge on N atom [∆Q(N)] and O atom [∆Q(O)] due to adsorption of Oin on the metal surface are the most significant. At adsorption and eventually the protection action of Oin, the specific role of polar groups (such as hydroxile) and specific role of heteroatoms (such as N, S etc) in the framework of the concepts of molecular orbitals and donor-acceptor interaction between adsorbent and adsorbate.

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Quantum Chemical Study of Nitrogen and Sulphur Containing Substances as Inhibitors of the Corrosion and Hydrogenation of Steel

Cited by 5 publications

References 3 publications

Predicting the Adsorption Properties of Carbon Dioxide Corrosion Inhibitors Using a Structure-Activity Relationship

Predicting the Adsorption Properties of Carbon Dioxide Corrosion Inhibitors Using a Structure-Activity Relationship

Development of a Structure‐Activity Relationship for Oil Field Corrosion Inhibitors

Quantum chemical study of organic inhibitors of corrosion and hydrogen absorption An investigation of the mechanism of bainite transformation in experimental 0.2c-1v-2mn steel An investigation of the mechanism of bainite transformation in experimental 0.2c-1v-2mn steel

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