| Literature DB >> 27411743 |
Khanh Do1,2, Qasim Saleem1, Mahesh Kumar Ravva1, Federico Cruciani1, Zhipeng Kan1, Jannic Wolf1, Michael Ryan Hansen3, Pierre M Beaujuge4, Jean-Luc Brédas5.
Abstract
Taking the π-conjugated polymers PBDT[2X]T (X = H, F) as model systems, the effects of fluorine substitution on main-chain conformations, packing, and electronic couplings are examined. This combination of molecular dynamics simulations and solid-state NMR shows that a higher propensity for backbone planarity in PBDT[2F]T leads to more pronounced, yet staggered, chain stacking, which generally leads to higher electronic couplings and binding energy between neighboring chains.Entities:
Keywords: molecular dynamics; organic electronics; solid-state nuclear magnetic resonance; thin-film morphology; π-conjugated polymers
Year: 2016 PMID： 27411743 DOI： 10.1002/adma.201601282
Source DB: PubMed Journal: Adv Mater ISSN： 0935-9648 Impact factor: 30.849