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Poly(p-phenylene-co-2,5-pyrazine): An AM1 Investigation

D. A. D. Santos, D. Galvão, B. Laks, M. Dezotti, M. Paoli
Published 1990 · Chemistry

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Abstract We present an AM1 study of the geometry of some oligomers of a new electrically conductive polymer: the poly( p -phenylene-co-2,5-pyrazine) (PPPz). We examine the evolution of the total energy, the ionization potential and the inter-ring bond length as a function of the torsion angle between adjacent rings. We have also investigated the geometry of charged (ions +1 and −1) oligomers of PPPz. Based on the obtained results we can explain the observed increase in the conductivity for PPPz induced by p doping and we suggest a way of increasing its value.
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