Impact of Fluorine Substituents on π‐Conjugated Polymer Main‐Chain Conformations, Packing, and Electronic Couplings. Issue 37 (14th July 2016)

• Record Type: Journal Article
• Authors: Do, Khanh; Saleem, Qasim; Ravva, Mahesh Kumar; Cruciani, Federico; Kan, Zhipeng; Wolf, Jannic; Hansen, Michael Ryan; Beaujuge, Pierre M.; Brédas, Jean‐Luc
• Is Part Of: Advanced materials. Volume 28:Issue 37(2016)
• Page Start: 8197
• Page End: 8205
• Publication Date: 2016-07-14
• Subjects: molecular dynamics -- organic electronics -- π‐conjugated polymers -- solid‐state nuclear magnetic resonance -- thin‐film morphology; Materials -- Periodicals; Chemical vapor deposition -- Periodicals; 620.11
• DOI: 10.1002/adma.201601282
• Languages: English
• ISSNs: 0935-9648

Abstract

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.