Quantum chemical calculation for the inhibitory effect of compounds

A. Y. Musa, W. Ahmoda, A. A. Al-Amiery, Abdul Amir H. Kadhum, Abu Bakar Mohamad

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The effects of the molecular structure on the corrosion inhibition efficiency are investigated by nine methods of calculations. The selected thio compounds were previously identified as corrosion inhibitors for mild steel in the 1.0 M HCl solution. The electronic properties such as highest occupied molecular orbital (EHOMO) energy, lowest unoccupied molecular orbital (ELUMO) energy, dipole moment (μ), and Fukui indices are calculated and discussed. Results show that the corrosion inhibition efficiency increase with the increase in both EHOMO and μ values, respectively, and decrease in ELUMO. QSAR approach is utilized in this study; a good relationship is found between the experimental corrosion inhibition efficiency (IEexp, %) and the theoretical corrosion inhibition efficiency (IEtheor, %). The calculated inhibition efficiency is found closer to the experimental inhibition efficiency with a coefficient of correlation (R 2) of 0.875.

Original languageEnglish
Pages (from-to)301-308
Number of pages8
JournalJournal of Structural Chemistry
Volume54
Issue number2
DOIs
Publication statusPublished - Mar 2013

Fingerprint

Molecular orbitals
corrosion
molecular orbitals
Corrosion
Electronic properties
Dipole moment
Corrosion inhibitors
electronics
inhibitors
Molecular structure
Carbon steel
energy
dipole moments
molecular structure
steels
coefficients

Keywords

  • corrosion inhibition
  • QSAR
  • quantum chemical parameter
  • thio

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Musa, A. Y., Ahmoda, W., Al-Amiery, A. A., Kadhum, A. A. H., & Mohamad, A. B. (2013). Quantum chemical calculation for the inhibitory effect of compounds. Journal of Structural Chemistry, 54(2), 301-308. https://doi.org/10.1134/S0022476613020042

Quantum chemical calculation for the inhibitory effect of compounds. / Musa, A. Y.; Ahmoda, W.; Al-Amiery, A. A.; Kadhum, Abdul Amir H.; Mohamad, Abu Bakar.

In: Journal of Structural Chemistry, Vol. 54, No. 2, 03.2013, p. 301-308.

Research output: Contribution to journalArticle

Musa, AY, Ahmoda, W, Al-Amiery, AA, Kadhum, AAH & Mohamad, AB 2013, 'Quantum chemical calculation for the inhibitory effect of compounds', Journal of Structural Chemistry, vol. 54, no. 2, pp. 301-308. https://doi.org/10.1134/S0022476613020042
Musa, A. Y. ; Ahmoda, W. ; Al-Amiery, A. A. ; Kadhum, Abdul Amir H. ; Mohamad, Abu Bakar. / Quantum chemical calculation for the inhibitory effect of compounds. In: Journal of Structural Chemistry. 2013 ; Vol. 54, No. 2. pp. 301-308.
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