Modelling polymers with side chains: MEH-PPV and P3HT

Author(s)

Batagin-Neto, A. ^[1] ; Oliveira, E. F. ^[1] ; Graeff, C. F. O. ^{[2, 1]} ; Lavarda, F. C. ^{[2, 1]}

Affiliation

^[1] Univ Estadual Paulista, UNESP, POSMAT, Programa Posgrad Ciencia & Tecnol Mat, Bauru, SP - Brazil

^[2] Univ Estadual Paulista, DF FC, UNESP, BR-17033360 Bauru, SP - Brazil

• Document type: Journal article
• Source: MOLECULAR SIMULATION; v. 39, n. 4, p. 309-321, APR 1 2013.
• Web of Science Citations: 19

Abstract

Modelling polymers with side chains is always a challenge once the degrees of freedom are very high. In this study, we present a successful methodology to model poly{[}2-methoxy-5-(2-ethyl-hexyloxy)-p-phenylenevinylene] (MEH-PPV) and poly{[}3-hexylthiophene] (P3HT) in solutions, taking into account the influence of side chains on the polymer conformation. Molecular dynamics and semi-empirical quantum mechanical methods were used for structure optimisation and evaluation of optical properties. The methodology allows to describe structural and optical characteristics of the polymers in a satisfactory way, as well as to evaluate some usual simplifications adopted for modelling these systems. Effective conjugation lengths of 8-14.6 and 21 monomers were obtained for MEH-PPV and P3HT, respectively, in accordance with experimental findings. In addition, anti/syn conformations of these polymers could be predicted based on intrinsic interactions of the lateral branches. (AU)

• FAPESP's process: 12/03116-7 - Simulation of electronic and optical properties of organic materials
• Grantee: Augusto Batagin Neto
• Support Opportunities: Scholarships in Brazil - Doctorate