Use of X-Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer-Fullerene Bimolecular Crystal (pages 6071–6079)
Nichole Cates Miller, Eunkyung Cho, Matthias J. N. Junk, Roman Gysel, Chad Risko, Dongwook Kim, Sean Sweetnam, Chad E. Miller, Lee J. Richter, R. Joseph Kline, Martin Heeney, Iain McCulloch, Aram Amassian, Daniel Acevedo-Feliz, Christopher Knox, Michael Ryan Hansen, Dmytro Dudenko, Bradley F. Chmelka, Michael F. Toney, Jean-Luc Brédas and Michael D. McGehee
Version of Record online: 5 SEP 2012 | DOI: 10.1002/adma.201202293
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.