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Use of X‐Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer‐Fullerene Bimolecular Crystal
Author(s) -
Cates Nichole,
Cho Eunkyung,
Junk Matthias J. N.,
Gysel Roman,
Risko Chad,
Kim Dongwook,
Sweetnam Sean,
Miller Chad E.,
Richter Lee J.,
Kline R. Joseph,
Heeney Martin,
McCulloch Iain,
Amassian Aram,
AcevedoFeliz Daniel,
Knox Christopher,
Hansen Michael Ryan,
Dudenko Dmytro,
Chmelka Bradley F.,
Toney Michael F.,
Brédas JeanLuc,
McGehee Michael D.
Publication year - 2012
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.201202293
Subject(s) - fullerene , polymer , materials science , spectroscopy , molecule , crystal (programming language) , crystallography , molecular dynamics , diffraction , absorption spectroscopy , chemical physics , electron diffraction , computational chemistry , chemistry , organic chemistry , optics , programming language , physics , quantum mechanics , computer science , composite material
The molecular packing in a polymer: fullerene bimolecular crystal is determined using X‐ray diffraction (XRD), molecular mechanics (MM) and molecular dynamics (MD) simulations, 2D solid‐state NMR spectroscopy, and IR absorption spectroscopy. The conformation of the electron‐donating polymer is significantly disrupted by the incorporation of the electron‐accepting fullerene molecules, which introduce twists and bends along the polymer backbone and 1D electron‐conducting fullerene channels.