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Theoretical study of inhibition efficiencies of some amino acids on corrosion of carbon steel in acidic media: green corrosion inhibitors

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Abstract

Inhibition efficiencies of three amino acids [tryptophan (B), tyrosine (c), and serine (A)] have been studied as green corrosion inhibitors on corrosion of carbon steel using density functional theory (DFT) method in gas and aqueous phases. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), hardness (η), polarizability (\( \alpha \)), total negative charges on atoms (TNC), molecular volume (MV) and total energy (TE) have been calculated at the B3LYP level of theory with 6-311++G** basis set. Consistent with experimental data, theoretical results showed that the order of inhibition efficiency is tryptophan (B) > tyrosine (C) > serine (A). In order to determine the possible sites of nucleophilic and electrophilic attacks, local reactivity has been evaluated through Fukui indices.

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Abbreviations

DFT:

Density functional theory

EHOMO :

Highest occupied molecular orbital energy

ELUMO :

Lowest unoccupied molecular orbital energy

TNC:

Total negative charges on atoms

MV:

Molecular volume

TE:

Total energy

SCRF:

Self-consistent reaction field

PCM:

Polarized continuum model

MPP:

Minimum polarizability principle

MPP:

Minimum polarizability principle

NBO:

Natural bond orbital

NPA:

Natural population analysis

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Acknowledgments

We gratefully acknowledge financial support from the Research Council of the University of Sistan and Baluchestan.

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Authors and Affiliations

  1. Department of Chemistry, University of Sistan and Baluchestan, P. O. Box 98135-674, Zahedan, Iran

    Maryam Dehdab, Mehdi Shahraki & Sayyed Mostafa Habibi-Khorassani

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  1. Maryam Dehdab
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  2. Mehdi Shahraki
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Dehdab, M., Shahraki, M. & Habibi-Khorassani, S.M. Theoretical study of inhibition efficiencies of some amino acids on corrosion of carbon steel in acidic media: green corrosion inhibitors. Amino Acids 48, 291–306 (2016). https://doi.org/10.1007/s00726-015-2090-2

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