Towards chromate-free corrosion inhibitors: structure–property models for organic alternatives

Winkler, David A.; Breedon, Michael; Hughés, A.E.; Burden, Frank R.; Barnard, Amanda S.; Harvey, T. G.; Cole, Ivan

doi:10.1039/c3gc42540a

Cited by 141 publications

(70 citation statements)

References 49 publications

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“…The use of some prolific compounds such as chromates, phosphates, nitrites etc. for corrosion protection was hampered by the fact that they caused several negative effects on the environment [4].…”

Section: Introductionmentioning

confidence: 99%

A computational study of two hexitol borates as corrosion inhibitors for steel

2017

Int. J. Corros. Scale Inhib.

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Herein we investigated computationally the inhibition characteristics of sodium sorbitol borate and sodium mannitol borate on steel corrosion in aqueous media using density functional theory (DFT). To further our understanding of the role of energetic parameters on inhibition by these compounds, quantum chemical parameters such as the highest occupied molecular orbital energy (E HOMO ), the lowest unoccupied molecular orbital energy (E LUMO ), and energy gap (E) have been calculated at the B3LYP/6-311++G(d,p) basis set. The results of theoretical calculations confirm the experimental findings on the superiority of sodium sorbitol borate to protect the corrosion of steel in aqueous media compared to sodium mannitol borate.

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Section: Introductionmentioning

confidence: 99%

A computational study of two hexitol borates as corrosion inhibitors for steel

2017

Int. J. Corros. Scale Inhib.

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“…Winkler et al showed that robust, predictive models linking computed molecular properties to corrosion inhibition can be generated using neural networks [36]. However, the molecular properties that most influenced the inhibition were quite arcane and hard to interpret.…”

Section: Computational Models Of Corrosion Inhibitory Properties Of Omentioning

confidence: 99%

Predicting the Performance of Organic Corrosion Inhibitors

Winkler

2017

Metals

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Abstract:The withdrawal of effective but toxic corrosion inhibitors has provided an impetus for the discovery of new, benign organic compounds to fill that role. Concurrently, developments in the high-throughput synthesis of organic compounds, the establishment of large libraries of available chemicals, accelerated corrosion inhibition testing technologies, and the increased capability of machine learning methods have made discovery of new corrosion inhibitors much faster and cheaper than it used to be. We summarize these technical developments in the corrosion inhibition field and describe how data-driven machine learning methods can generate models linking molecular properties to corrosion inhibition that can be used to predict the performance of materials not yet synthesized or tested. We briefly summarize the literature on quantitative structure-property relationships models of small organic molecule corrosion inhibitors. The success of these models provides a paradigm for rapid discovery of novel, effective corrosion inhibitors for a range of metals and alloys in diverse environments.

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“…[38,141] The resulting grafted macrocyclic complex was investigated using scanning tunnelling microscopy (STM) and X-ray H24MBA was found to be an effective corrosion inhibitor for both alloys, while H23MBA was a poor inhibitor for AA2024-T3 and accelerated corrosion in the case of AA7075-T6. [142,143,144] Experimental work has been supplemented by computational studies, which investigated ionisation and deprotonation energies as indicators of the effectiveness of various small molecules (including H24MBA) as functional coatings.…”

Section: Metal Surfacesmentioning

confidence: 99%

Coordination chemistry of 3- and 4-mercaptobenzoate ligands: Versatile hydrogen-bonding isomers of the thiosalicylate (2-mercaptobenzoate) ligand

Tiekink

Henderson

2017

Coordination Chemistry Reviews

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This review summarises the coordination chemistry of the isomeric 3-and 4-mercaptobenzoate ligands, derived from HSC6H4COOH, being analogues to the widely-studied 2-mercaptobenzoate (thiosalicylate) ligand. The 3-and 4-mercaptobenzoate ligands show a wide range of coordination modes, including monodentate (through either S or less commonly O), chelation through the carboxylate group alone, as well as a wide range of bridging modes.However, S,O-chelation, which is prevalent for thiosalicylate complexes, is not found in the 3MBA and 4MBA analogues. In the solid-state, complexes of 3MBA and 4MBA ligands containing protonated carboxylic acid groups typically undergo aggregation through formation of classical hydrogen-bonded carboxylic acid dimer motifs, which can be supplemented by additional interactions such as aurophilic (Au···Au) interactions in the case of gold (I) complexes. The hybrid hard-soft nature of 3MBA and 4MBA ligands facilitates the use of these ligands in the construction of early-late heterobimetallic complexes. These ligands also find numerous applications (such as the protection of metallic gold and silver nanoparticles), which are especially prevalent for 4MBA where the para carboxylate/carboxylic acid group is remote from the sulphur coordination site.

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Towards chromate-free corrosion inhibitors: structure–property models for organic alternatives

Abstract: Progressive restrictions on the use of toxic chromate-based corrosion inhibitors present serious technical challenges.

Cited by 141 publications

References 49 publications

A computational study of two hexitol borates as corrosion inhibitors for steel

A computational study of two hexitol borates as corrosion inhibitors for steel

Predicting the Performance of Organic Corrosion Inhibitors

Coordination chemistry of 3- and 4-mercaptobenzoate ligands: Versatile hydrogen-bonding isomers of the thiosalicylate (2-mercaptobenzoate) ligand

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