Abstract
The CNDO/S3 molecular orbital model is applied to describe the electronic structure for different conformations of photogenerated radical cations of emeraldine, (C 6H 5)N(C 6H 4)N(C 6H 4)NH(C 6H 4)NH 2, its hydrogenated and dehydrogenated forms, and its singly- and doubly-protonated forms. The radical cation eigenvalue spectrum, i.e., the densities of valence states (DOVS), is found to be quite sensitive to molecular conformation. Also, protonation is found to create major changes in the DOVS and in the character of the highest filled or lowest empty orbitals. Comparison of calculated DOVS with UPS photoemission spectra from thin films of polyemeraldine does not suffice to determine the molecular conformation, however, because of the low resolution of the measured spectra.
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