title: Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal.
abstract: 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.
authors.affiliation: Department of Materials Science and Engineering, Stanford University, Stanford, CA 94305, USA.
authors.forename: Nichole Cates
authors.initials: NC
authors.lastname: Miller
authors.forename: Eunkyung
authors.initials: E
authors.lastname: Cho
authors.forename: Matthias J N
authors.initials: MJ
authors.lastname: Junk
authors.forename: Roman
authors.initials: R
authors.lastname: Gysel
authors.forename: Chad
authors.initials: C
authors.lastname: Risko
authors.forename: Dongwook
authors.initials: D
authors.lastname: Kim
authors.forename: Sean
authors.initials: S
authors.lastname: Sweetnam
authors.forename: Chad E
authors.initials: CE
authors.lastname: Miller
authors.forename: Lee J
authors.initials: LJ
authors.lastname: Richter
authors.forename: R Joseph
authors.initials: RJ
authors.lastname: Kline
authors.forename: Martin
authors.initials: M
authors.lastname: Heeney
authors.forename: Iain
authors.initials: I
authors.lastname: McCulloch
authors.forename: Aram
authors.initials: A
authors.lastname: Amassian
authors.forename: Daniel
authors.initials: D
authors.lastname: Acevedo-Feliz
authors.forename: Christopher
authors.initials: C
authors.lastname: Knox
authors.forename: Michael Ryan
authors.initials: MR
authors.lastname: Hansen
authors.forename: Dmytro
authors.initials: D
authors.lastname: Dudenko
authors.forename: Bradley F
authors.initials: BF
authors.lastname: Chmelka
authors.forename: Michael F
authors.initials: MF
authors.lastname: Toney
authors.forename: Jean-Luc
authors.initials: JL
authors.lastname: Brédas
authors.forename: Michael D
authors.initials: MD
authors.lastname: McGehee
mesh_terms: D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D019281:Dimerization; D037741:Fullerenes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008422:Materials Testing / Q000379:methods; D008956:Models, Chemical; D008958:Models, Molecular; D014961:X-Ray Diffraction / Q000379:methods*
chemical_list: D037741:Fullerenes