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Impact of Fluorine Substituents on π‐Conjugated Polymer Main‐Chain Conformations, Packing, and Electronic Couplings
Author(s) -
Do Khanh,
Saleem Qasim,
Ravva Mahesh Kumar,
Cruciani Federico,
Kan Zhipeng,
Wolf Jannic,
Hansen Michael Ryan,
Beaujuge Pierre M.,
Brédas JeanLuc
Publication year - 2016
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201601282
Subject(s) - planarity testing , conjugated system , materials science , polymer , stacking , fluorine , chain (unit) , side chain , crystallography , work (physics) , substitution (logic) , solid state , chemical physics , computational chemistry , organic chemistry , chemistry , thermodynamics , physics , metallurgy , astronomy , composite material , computer science , programming language
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.