Impact of Fluorine Substituents on π-Conjugated Polymer Main-Chain Conformations, Packing, and Electronic Couplings.
basic_science · Level V
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- Record sourced from PubMed, PMID 27411743.
- Also identified by DOI 10.1002/adma.201601282.
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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.