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

Department of Materials Science and Engineering, Stanford University, Stanford, CA 94305, USA.

Advanced materials (Deerfield Beach, Fla.) 2012 Nov 27

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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.

Citation

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, Michael D McGehee. Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal. Advanced materials (Deerfield Beach, Fla.). 2012 Nov 27;24(45):6071-9