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 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.