Conformational analysis and conductivity via dopant intercalation model for PPS and PPO (Polyphenylene sulfide and oxide)

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Abstract
Semi-empirical potential energy functions in conjunction with quantum mechanical methods were used to characterize the intrachain interactions and conformational aspects of the processable polymers PPS and PPO. The purpose of this study was to elucidate the structural aspects of the dopant-polymer interaction and mechanism of electrical conduction subsequent to doping of these materials. These polymers, upon doping, can reach high levels of conductivity in spite of the fact that the crystalline conformation of the chains is non-planar and little conjugation along the chains is expected due to the presence of the chalcogenide atom. Chain flexibility and rearrangement upon doping will be discussed. Calculations have indicated that the rotations about C-X (X=O, S) bonds and stretching of the ⟨C-X-C angle can facilitate the intercalation of a dopant moiety in a manner that conduction can occur via an interchain mechanism. A dopant intercalation model will be presented and its consequences on conductivity anisotropy will be discussed.

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