Molecular Orbital Theoretical Studies of Some Organic Corrosion Inhibitors

Sastri, V. S.; Perumareddi, Jayarama R.

doi:10.5006/1.3290294

Cited by 592 publications

(236 citation statements)

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“…A relatively large number of studies with small number of inhibitors reported a relationship between the frontier orbital properties of small organic molecule (principally the energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO): E HOMO , E LUMO ; and band gap energies E LUMO − E HOMO ), calculated by various quantum mechanical (QM) methods and corrosion inhibition. For example, Sastri and Perumareddi reported correlations of corrosion rates with E HOMO , the energy gap, and Hammett's parameter (σ) for a small set of organic compounds [30]. Subsequently, Ozcan and Dehri reported a similar correlation between frontier orbital properties of three organic inhibitors, thioacetamide, thiourea, and thiobenzamide [31].…”

Section: Computational Models Of Corrosion Inhibitory Properties Of Omentioning

confidence: 73%

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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Section: Computational Models Of Corrosion Inhibitory Properties Of Omentioning

confidence: 73%

Predicting the Performance of Organic Corrosion Inhibitors

Winkler

2017

Metals

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“…This Table shows The trend of electrons' donation within a set of inhibitors is described by the fraction of electrons transferred (DN). If DN is below 3.6 eV, then the inhibition efficiency increases with increasing x -ability at the mild steel interface [48]. Table 2 shows that all values of the DN are below 3.6 eV and the BCPTI and BTPTT have the highest values of DN in gas and liquid phases.…”

Section: Reactivity Parametersmentioning

confidence: 99%

Molecular dynamics and density functional theory study on the corrosion inhibition of austenitic stainless steel in hydrochloric acid by two pyrimidine compounds

Shojaie

Mirzai-Baghini²

2015

Int J Ind Chem

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Quantum chemical calculations based on density functional theory method were performed on two pyrimidine derivatives which may be used as corrosion inhibitors for austenitic stainless steel. The quantum chemical properties of the two pyrimidine derivatives that are most relevant to their potential action as corrosion inhibitors have been calculated. To explain the inhibition performance of the pyrimidine derivatives, their local reactivities were analyzed through Fukui functions. The binding energies of the inhibitors with the surface of austenitic stainless steels were studied. A model has been suggested to calculate the approximate inhibition efficiencies of the pyrimidine derivatives. All calculations were carried out in both gas and liquid phases.

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“…Starting from HOMO and LUMO energy diagram (Fig. 2), other related descriptors have been calculated: ionization potential (I), electron affinity (A), electronegativity (χ), chemical hardness (η), global softness (σ) [15,16], chemical potential (µ), global electrophilicity index (ω), and also ionization potential (defined as I = -E HOMO ) and electron affinity (defined as A = -E LUMO ), by applying Koopmans' theorem [17,18]. Derived calculated quantum chemical parameters for the most stable conformer (Z) of each studied compound are listed in Table 4.…”

Section: Figure 2 Homo (Down) and Lumo (Up) Molecular Frontier Orbitmentioning

confidence: 99%