Vibrational analysis of reduced and oxidized forms of polyaniline

In this paper, we present dynamic calculations of vibrational modes of two forms of polyaniline: the fully reduced form (Leucoemeraldine Base) and the fully oxidized form (Permigraniline Base). Our model is based on the use of force constants to provide an interpretation of experimental frequencies obtained by Resonant Raman Scattering and infrared absorption. In order to obtain the best set of parameters, we have performed calculations on both polymers and model compounds. Our model leads to a good fit between experimental and calculated frequencies, also we present the main force constants which are in agreement with previous works performed on similar armatic structures.