Quantum chemical studies on corrosion inhibition for series of thio compounds on mild steel in hydrochloric acid

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30 Citations (Scopus)

Abstract

Quantum chemical calculations were performed on ten thio compounds using semi-empirical method PM3 within program package of Material Studio 5.5. The effect of molecular structure on the corrosion inhibition efficiency was investigated using the quantum chemical calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, (LUMO-HOMO) energy gap, dipole moment (λ) and fraction of electron transfer (ΔN) were calculated and discussed. A relationship between the corrosion inhibition efficiency and several quantum parameters was established with coefficient correlation (R 2) of 0.8894.

Original languageEnglish
Pages (from-to)551-555
Number of pages5
JournalJournal of Industrial and Engineering Chemistry
Volume18
Issue number1
DOIs
Publication statusPublished - 25 Jan 2012

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Hydrochloric Acid
Molecular orbitals
Hydrochloric acid
Carbon steel
Corrosion
Studios
Dipole moment
Electronic properties
Electron energy levels
Molecular structure
Energy gap
Electrons

Keywords

  • Acid inhibition
  • PM3
  • QSAR

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

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abstract = "Quantum chemical calculations were performed on ten thio compounds using semi-empirical method PM3 within program package of Material Studio 5.5. The effect of molecular structure on the corrosion inhibition efficiency was investigated using the quantum chemical calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, (LUMO-HOMO) energy gap, dipole moment (λ) and fraction of electron transfer (ΔN) were calculated and discussed. A relationship between the corrosion inhibition efficiency and several quantum parameters was established with coefficient correlation (R 2) of 0.8894.",
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AU - Musa, Ahmed Y.

AU - Mohamad, Abu Bakar

AU - Kadhum, Abdul Amir H.

AU - Takriff, Mohd Sobri

AU - Ahmoda, Waleed

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AB - Quantum chemical calculations were performed on ten thio compounds using semi-empirical method PM3 within program package of Material Studio 5.5. The effect of molecular structure on the corrosion inhibition efficiency was investigated using the quantum chemical calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, (LUMO-HOMO) energy gap, dipole moment (λ) and fraction of electron transfer (ΔN) were calculated and discussed. A relationship between the corrosion inhibition efficiency and several quantum parameters was established with coefficient correlation (R 2) of 0.8894.

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