Molecular orbital theoretical studies of some organic corrosion inhibitors

Journal Article · Fri Aug 01 04:00:00 EDT 1997 · Corrosion

DOI:https://doi.org/10.5006/1.3290294· OSTI ID:532998

Sastri, V S ^[1]; Perumareddi, J R ^[2]

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1. CANMET, Ottawa, Ontario (Canada). Metals Technology Labs.
2. Florida Atlantic Univ., Boca Raton, FL (United States). Dept. of Chemistry

Molecular orbital theoretical calculations based on the modified neglect of differential overlap (MNDO) method were performed on some substituted methyl pyridines and substituted ethane derivatives in common use as corrosion inhibitors for iron in acid media. New correlations of corrosion rates with the energy of the highest occupied molecular orbital (E{sub HOMO}), the energy gap or difference between the lowest unoccupied molecular orbital and the highest occupied molecular orbital (E{sub LUMO}-E{sub HOMO}), and Hammett`s parameter {sigma} were presented. Absolute electronegativity ({chi}) values and the fraction of electrons ({Delta}N) transferred from substituted pyridine and ethane compounds to iron in the bulk metal were calculated and correlated with corrosion rates for the first time.

• Sponsoring Organization: USDOE
• OSTI ID: 532998
• Journal Information: Corrosion, Journal Name: Corrosion Journal Issue: 8 Vol. 53; ISSN 0010-9312; ISSN CORRAK
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CORROSION
CORROSION INHIBITORS
IRON
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
PYRIDINES