Solution-Phase Conformation and Dynamics of Conjugated Isoindigo-Based Donor-Acceptor Polymer Single Chains.
J Phys Chem Lett. 2017 Oct 25;:
Authors: Lee FL, Barati Farimani A, Gu KL, Yan H, Toney MF, Bao Z, Pande VS
Conjugated polymers are the key material in thin film organic optoelectronic devices due to the versatility of these molecules combined with their semiconducting properties. A molecular scale understanding of conjugated polymers is important to the optimization of the thin film morphology. In this work, we examine the solution-phase behavior of conjugated isoindigo-based donor-acceptor polymer single chains of various chain lengths using atomistic molecular dynamics (MD) simulations. Our simulations elucidate the transition from a rod-like to a coil-like conformation from an analysis of normal modes and persistence length. In addition, we find another transition based on the solvent environment, contrasting the coil-like conformation in a good solvent with a globule-like conformation in a poor solvent. Overall, our results provide valuable insights into the transition between conformational regimes for conjugated polymers as a function of both the chain length and the solvent environment, which will help to accurately parameterize higher level models.
PMID: 29065685 [PubMed – as supplied by publisher]