Extended Huckel molecular orbital (EHMO) calculations were performed on some substituted aliphatic amines and some substituted pyridine derivatives that are used as corrosion inhibitors in sour media. Correlations of corrosion rates with the charge on the nitrogen atom (Z(n)), energy of the highest occupied molecular orbital (E(HOMO)), energy gap between the lowest unoccupied molecular orbital (E(LUMO)) and E(HOMO), ionization potential, and Hammett's sigma parameter were made.