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 journalArticlepeer-review

116 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 languageEnglish (US)
Pages (from-to)6071-6079
Number of pages9
JournalAdvanced Materials
Volume24
Issue number45
DOIs
StatePublished - Nov 27 2012
Externally publishedYes

Keywords

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

ASJC Scopus subject areas

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

Fingerprint

Dive into the research topics of 'Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal'. Together they form a unique fingerprint.

Cite this