1997/08/01 by V.S. Sastri, V. S. Sastri, J.R. Perumareddi +1 · 2 citations
Chemistry · Materials Science · #Corrosion Behavior and Inhibition #Inorganic and Organometallic Chemistry #Synthesis and properties of polymers
paper · doi:10.5006/1.3290294
crossref issued 1997/08/01 · crossref published 1997/08/01 · crossref published-print 1997/08/01 · openalex publication_date 1997/08/01 · crossref created 2010/02/22 · crossref deposited 2025/07/09 · openalex created_date 2025/10/10 · crossref indexed 2026/07/31 · openalex updated_date 2026/07/31
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 (EHOMO), the energy gap or difference between the lowest unoccupied molecular orbital and the highest occupied molecular orbital (ELUMO – EHOMO), and Hammett’s parameter (s) were presented. Absolute electronegativity (x) values and the fraction of electrons (∆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.