How does PEDOT grow like nanoropes? A theoretical investigation in pace with experimental insights

Abstract

Poly 3–4 ethylene dioxythiophene (PEDOT) is a highly conducting polymer insoluble and intractable when synthesized under normal synthesis conditions. This polymer was found to assume spiral or ropelike nanostructures with some modification in physical properties when grown in presence of a liquid crystal 5CB. The present work focuses on finding out the underlying reason behind the unique morphology of PEDOT theoretically, using density functional theory (DFT) as implemented in the Gaussian 03 suite of programs. From the energy minimized structures of 5CB clusters as well as PEDOT-5CB combinations it was observed that in the clusters of 6 or 10 molecules, 5CB is self-assembled in spiral orientation which might have guided the similar growth of PEDOT. It was also established from molecular orbital studies that the neighboring 5CB environment undergoes some sort of nonbonding interaction with the growing PEDOT chains and has resulted in the modification of solubility and few other properties of PEDOT. Therefore the PEDOT nanostructure obtained under the present synthesis condition is supposed to be a hybrid material having optical and electrical properties dominated by the PEDOT counterpart.