TY - JOUR
T1 - Impact of Fluorine Substituents on π-Conjugated Polymer Main-Chain Conformations, Packing, and Electronic Couplings
AU - Do, Khanh
AU - Saleem, Qasim
AU - Ravva, Mahesh Kumar
AU - Cruciani, Federico
AU - Kan, Zhipeng
AU - Wolf, Jannic Sebastian
AU - Hansen, Michael Ryan
AU - Beaujuge, Pierre
AU - Bredas, Jean-Luc
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: King Abdullah University of Science and Technology
PY - 2016/7/14
Y1 - 2016/7/14
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/621610
UR - http://doi.wiley.com/10.1002/adma.201601282
UR - http://www.scopus.com/inward/record.url?scp=84989908990&partnerID=8YFLogxK
U2 - 10.1002/adma.201601282
DO - 10.1002/adma.201601282
M3 - Article
C2 - 27411743
SN - 0935-9648
VL - 28
SP - 8197
EP - 8205
JO - Advanced Materials
JF - Advanced Materials
IS - 37
ER -