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; 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

doi:10.1002/adma.201202293

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, 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 BrédasMichael D. McGehee

Research output: Contribution to journal › Article › peer-review

131 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.

Original language	English
Pages (from-to)	6071-6079
Number of pages	9
Journal	Advanced Materials
Volume	24
Issue number	45
DOIs	https://doi.org/10.1002/adma.201202293
State	Published - Nov 27 2012

Keywords

X-ray diffraction
molecular mechanics
molecular structures
nuclear magnetic resonance
organic photovoltaics

ASJC Scopus subject areas

General Materials Science
Mechanics of Materials
Mechanical Engineering

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10.1002/adma.201202293

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Miller, N. C., Cho, E., Junk, M. J. N., Gysel, R., Risko, C., Kim, D., Sweetnam, S., Miller, C. E., Richter, L. J., Kline, R. J., Heeney, M., McCulloch, I., Amassian, A., Acevedo-Feliz, D., Knox, C., Hansen, M. R., Dudenko, D., Chmelka, B. F., Toney, M. F., ... McGehee, M. D. (2012). Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal. Advanced Materials, 24(45), 6071-6079. https://doi.org/10.1002/adma.201202293

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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.",

keywords = "X-ray diffraction, molecular mechanics, molecular structures, nuclear magnetic resonance, organic photovoltaics",

author = "Miller, {Nichole Cates} and Eunkyung Cho and Junk, {Matthias J.N.} and Roman Gysel and Chad Risko and Dongwook Kim and Sean Sweetnam and Miller, {Chad E.} and Richter, {Lee J.} and Kline, {R. Joseph} and Martin Heeney and Iain McCulloch and Aram Amassian and Daniel Acevedo-Feliz and Christopher Knox and Hansen, {Michael Ryan} and Dmytro Dudenko and Chmelka, {Bradley F.} and Toney, {Michael F.} and Br{\'e}das, {Jean Luc} and McGehee, {Michael D.}",

year = "2012",

month = nov,

day = "27",

doi = "10.1002/adma.201202293",

language = "English",

volume = "24",

pages = "6071--6079",

number = "45",

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Miller, NC, Cho, E, Junk, MJN, Gysel, R, Risko, C, Kim, D, Sweetnam, S, Miller, CE, Richter, LJ, Kline, RJ, Heeney, M, McCulloch, I, Amassian, A, Acevedo-Feliz, D, Knox, C, Hansen, MR, Dudenko, D, Chmelka, BF, Toney, MF, Brédas, JL & McGehee, MD 2012, 'Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal', Advanced Materials, vol. 24, no. 45, pp. 6071-6079. https://doi.org/10.1002/adma.201202293

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T1 - Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal

AU - Miller, Nichole Cates

AU - Cho, Eunkyung

AU - Junk, Matthias J.N.

AU - Gysel, Roman

AU - Risko, Chad

AU - Kim, Dongwook

AU - Sweetnam, Sean

AU - Miller, Chad E.

AU - Richter, Lee J.

AU - Kline, R. Joseph

AU - Heeney, Martin

AU - McCulloch, Iain

AU - Amassian, Aram

AU - Acevedo-Feliz, Daniel

AU - Knox, Christopher

AU - Hansen, Michael Ryan

AU - Dudenko, Dmytro

AU - Chmelka, Bradley F.

AU - Toney, Michael F.

AU - Brédas, Jean Luc

AU - McGehee, Michael D.

PY - 2012/11/27

Y1 - 2012/11/27

N2 - 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.

AB - 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.

KW - X-ray diffraction

KW - molecular mechanics

KW - molecular structures

KW - nuclear magnetic resonance

KW - organic photovoltaics

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VL - 24

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JO - Advanced Materials

JF - Advanced Materials

IS - 45

ER -

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

Abstract

Keywords

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