Ab initio molecular orbital calculations of the various redox forms of the title compound, an amine-capped trimer of aniline, have been used to characterize the electronic states responsible for the electronic spectra and observed redox chemistries. This is important for understanding the electronic structure and application chemistry of aniline-based materials. The high accuracy of these calculations, and correspondence between states of the amine-capped trimer and polyaniline suggest that the electronic chromophore of polyaniline may be a small aniline oligomer, and that aniline oligomers provide a useful model for understanding polyaniline chemistry.
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