Theoretical Investigation on PEDOT Polymeric Chain Structure through Dimeric Rotational Barrier

• DOI: 10.2174/187794680504160308120828
• Publication Date: 2016-03-16T07:14:59Z
• Authors: Ageo M. de Andrade; Alexandre C. Junior; Sergio R. de Lázaro
• Keywords: Dihedral angle; Planarity testing; Organic semiconductor

Organic semiconductors have unique molecular properties that hardly ever are found in biochemical macromolecules, as charge transport and planarity of polymeric chain. The first step to understand these is based on reliable geometric description systems, where semi-empirical methodologies can provide good results with low computational cost. In this study, PEDOT dimer rotational barrier was investigated by three (PM6, PM7 RM1) B3LYP/6-31+G(d,p) DFT level theory, comparing experimental for bond length, dihedral angle band-gap energy. show better methodology length energy, while PM6 provides long range description, especially angle, indicating be used predict parameters organic semiconductor Keywords: DFT, PEDOT, chain structure, PM6, PM7, RM1, barrier.