Title:
|
Modeling the Structural and Electronic Properties of an Optically Active Regioregular Polythiophene
|
Author:
|
Bertran Cànovas, Òscar; Torras Costa, Juan; Alemán Llansó, Carlos
|
Other authors:
|
Universitat Politècnica de Catalunya. Departament d'Enginyeria Química; Universitat Politècnica de Catalunya. Departament de Física Aplicada; Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials |
Abstract:
|
A comprehensive theoretical study about the structural and electronic molecular properties of the optically active regioregular poly[(R)-3-(4-(4-ethyl-2-oxazolin-2-yl)phenyl)thiophene] and its model oligomers has been developed with use of quantum mechanical calculations. Results show two stable arrangements for the
investigated oligomers. The first one consists of a plain structure with all the inter-ring dihedral angles arranged
in a syn-gauche+ conformation rather than the anti-gauche+ typically found in substituted polythiophenes. This produces a reduction of the steric repulsions allowing the formation of a π-stacking alignment between phenyl groups of adjacent monomers. The second is a helical structure with six repeating units per turn that is constructed by alternating the syn-gauche+ and syn-gauche- conformations. The lowest π-π* transition energy predicted for an idealized polymer chain, which was derived from Density Functional Theory calculations, is in agreement with the reported experimental values obtained by UV-vis spectroscopy. |
Subject(s):
|
-Àrees temàtiques de la UPC::Física::Física molecular -Modeling -Estructura molecular |
Rights:
|
Attribution-NonCommercial-NoDerivs 3.0 Spain
http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
Document type:
|
Article - Published version Article |
Share:
|
|