Electronic Properties of Nonconjugated Polymers: 1,4-Polybutadiene and 1,4-Polyisoprene
We present geometry optimizations and band-structure calculations on the cis and trans forms of 1,4-polybutadiene and 1,4-polyisoprene. We show that the polymers with skewed conformations possess a width for the highest occupied valence band in the range 0.79-0.93 eV. Holes in that band should therefore present a significant intrachain mobility. The solid-state ionization potentials are found to be too large to allow for oxidation by iodine and formation of ethylene radical cations. If no polymer isomerization occurs, the previously proposed p-type conduction mechanism could thus be based on the mobility of iodonium π-complexes with somewhat delocalized double bonds or on the counter-ion poly iodide chains.
KeywordsIonization Potential Poly Thiophene Isomerization Yielding Valence Electronic Structure Localize Double Bond
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