Polyaniline is widely used in the treatment of metal surfaces to inhibit corrosion. Aniline trimers have been shown to be even more effective than the parent polymer in this inhibition. Therefore, aniline oligomers, particularly the trimers, are an appropriate model for polyaniline, as well as interesting materials in their own right. Herein these oligomers are studied primarily by computer calculation of their properties.
Aniline oligomers can exist in a number of redox states, and in base or salt forms. Since electron correlation effects are expected to be significant, simple semi-empirical or Hartree-Fock methods are not sufficiently accurate. DFT (density functional theory) provides explicit consideration of electron exchange and correlation at essentially Hartree-Fock cost.
Corrosion (and the inhibition thereof) involves the transfer of electrons. The facility with which aniline trimers donate or accept the transfer of electrons is studied, and the role of electron transfer in the inhibition process is elucidated.
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