Impact of Fluorine Substituents on π-Conjugated Polymer Main-Chain Conformations, Packing, and Electronic Couplings

Khanh Do, Qasim Saleem, Mahesh Kumar Ravva, Federico Cruciani, Zhipeng Kan, Jannic Sebastian Wolf, Michael Ryan Hansen, Pierre Beaujuge, Jean-Luc Bredas

Research output: Contribution to journalArticlepeer-review

51 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)8197-8205
Number of pages9
JournalAdvanced Materials
Volume28
Issue number37
DOIs
StatePublished - Jul 14 2016

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: King Abdullah University of Science and Technology

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