An Interpretation on Existence of Thermochromism in Poly-(3-alkylthiophene) and Absence in Poly(3-alkylfuran):A Theoretical Study of Conformation Defect in Polymer Chain

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The conformation defect in polythiophene and polyfuran has been studied basedon their optimized geometries using the semi-empirical tight-binding SCF-CO (selfconsistent crystal orbital) method. It has been demonstrated that the total energy, theionization potential and the band gap energy increase with increasing torsion betweenrings for both polymers. From the viewpoint of the total energy, however, polyfuranis difficult to have the conformation defect in comparison with polythiophene. The n-conjugation length along the polymer chain is largely decreased due to the existenceof the conformation defect in polythiophene substituted with alkyl side chain inducedby the steric hindrance at high temperature but not in substituted polyfuran.[po]yfuran, poly(3-alkylfuran), polythiophene, poly(3-alkylthiophene), band ]l gap, ionization potential, thermochromism, conformation defectl
社団法人日本物理学会の論文
1991-06-15