Use of X-Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer-Fullerene Bimolecular Crystal
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 signi...
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| Veröffentlicht in: | Advanced materials (Weinheim) 2012-11, Vol.24 (45), p.6071-6079 |
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| creator | Miller, Nichole Cates 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 Acevedo-Feliz, Daniel Knox, Christopher Hansen, Michael Ryan Dudenko, Dmytro Chmelka, Bradley F. Toney, Michael F. Brédas, Jean-Luc McGehee, Michael D. |
| description | 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. |
| doi_str_mv | 10.1002/adma.201202293 |
| format | Article |
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N. ; Gysel, Roman ; Risko, Chad ; Kim, Dongwook ; Sweetnam, Sean ; Miller, Chad E. ; Richter, Lee J. ; Kline, R. Joseph ; Heeney, Martin ; McCulloch, Iain ; Amassian, Aram ; Acevedo-Feliz, Daniel ; Knox, Christopher ; Hansen, Michael Ryan ; Dudenko, Dmytro ; Chmelka, Bradley F. ; Toney, Michael F. ; Brédas, Jean-Luc ; McGehee, Michael D.</creator><creatorcontrib>Miller, Nichole Cates ; 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 ; Acevedo-Feliz, Daniel ; Knox, Christopher ; Hansen, Michael Ryan ; Dudenko, Dmytro ; Chmelka, Bradley F. ; Toney, Michael F. ; Brédas, Jean-Luc ; McGehee, Michael D.</creatorcontrib><description>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.</description><identifier>ISSN: 0935-9648</identifier><identifier>EISSN: 1521-4095</identifier><identifier>DOI: 10.1002/adma.201202293</identifier><identifier>PMID: 22949357</identifier><language>eng</language><publisher>Weinheim: WILEY-VCH Verlag</publisher><subject>Bends ; Computer Simulation ; Crystallization - methods ; Dimerization ; Electrons ; Fullerenes ; Fullerenes - chemistry ; Infrared spectroscopy ; Magnetic Resonance Spectroscopy - methods ; Materials Testing - methods ; Models, Chemical ; Models, Molecular ; Molecular dynamics ; molecular mechanics ; molecular structures ; NMR spectroscopy ; nuclear magnetic resonance ; organic photovoltaics ; Polymers ; Spectrum analysis ; X-ray diffraction ; X-Ray Diffraction - methods</subject><ispartof>Advanced materials (Weinheim), 2012-11, Vol.24 (45), p.6071-6079</ispartof><rights>Copyright © 2012 WILEY‐VCH Verlag GmbH & Co. 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Joseph</creatorcontrib><creatorcontrib>Heeney, Martin</creatorcontrib><creatorcontrib>McCulloch, Iain</creatorcontrib><creatorcontrib>Amassian, Aram</creatorcontrib><creatorcontrib>Acevedo-Feliz, Daniel</creatorcontrib><creatorcontrib>Knox, Christopher</creatorcontrib><creatorcontrib>Hansen, Michael Ryan</creatorcontrib><creatorcontrib>Dudenko, Dmytro</creatorcontrib><creatorcontrib>Chmelka, Bradley F.</creatorcontrib><creatorcontrib>Toney, Michael F.</creatorcontrib><creatorcontrib>Brédas, Jean-Luc</creatorcontrib><creatorcontrib>McGehee, Michael D.</creatorcontrib><title>Use of X-Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer-Fullerene Bimolecular Crystal</title><title>Advanced materials (Weinheim)</title><addtitle>Adv. 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| source | MEDLINE; Wiley Online Library Journals Frontfile Complete |
| subjects | Bends Computer Simulation Crystallization - methods Dimerization Electrons Fullerenes Fullerenes - chemistry Infrared spectroscopy Magnetic Resonance Spectroscopy - methods Materials Testing - methods Models, Chemical Models, Molecular Molecular dynamics molecular mechanics molecular structures NMR spectroscopy nuclear magnetic resonance organic photovoltaics Polymers Spectrum analysis X-ray diffraction X-Ray Diffraction - methods |
| title | Use of X-Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer-Fullerene Bimolecular Crystal |
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