Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal

Nichole Cates Miller, Eunkyung Cho, Matthias J N Junk, Roman Gysel, Chad Risko, Dongwook Kim, Sean Sweetnam, Chad E. Miller, Lee J. Richter, Regis Joseph Kline, Martin J. Heeney, Iain A. McCulloch, Aram Amassian, Daniel Acevedo-Feliz, Christopher Knox, Michael Ryan Hansen, Dmytro V. Dudenko, Bradley F. Chmelka, Michael F. Toney, Jean Luc BrédasMichael D. McGehee

Research output: Contribution to journalArticlepeer-review

106 Scopus citations

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. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Original languageEnglish (US)
Pages (from-to)6071-6079
Number of pages9
JournalAdvanced Materials
Volume24
Issue number45
DOIs
StatePublished - Sep 5 2012

ASJC Scopus subject areas

  • Mechanics of Materials
  • Materials Science(all)
  • Mechanical Engineering

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