Conformational analysis of the conducting copolymer poly(3,4-ethylenedioxythiophene-co-pyrrole)
作者： Stephen A. Fossey , Ferdinando F. Bruno , Jayant Kumar , Lynne A. Samuelson
DOI: 10.1016/J.SYNTHMET.2009.03.018
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摘要: Abstract Electronic structure methods have been used to investigate conducting copolymers of 3,4-ethylenedioxythiophene (EDOT) and pyrrole (Py). The calculations show the planar anti conformation syn conformers extended conjugation. In EDOT–Py dimer is calculated a lower reorganization energy (0.390 eV) than either homodimer (0.423 eV EDOT; 0.455 eV Py) consequently expected higher charge carrier mobility. HOMO–LUMO gap intermediate between two homopolymers for regular sequences varies monotonically as function monomer content.
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