Solvent-free phenyl-C61-butyric acid methyl ester (PCBM) from clathrates: insights for organic photovoltaics from crystal structures and molecular dynamics

• DOI: 10.1039/c3cc40863a
• Publication Date: 2013-03-26T11:02:59Z
• Authors: Mosè Casalegno; Stefano Zanardi; Francesco Frigerio; Riccardo Po; Chiara Carbonera; Gianluigi Marra; Tommaso Nicolini; Guido Raos; Stefano Valdo Meille
• Keywords: Crystal (programming language)

The first solvent-free crystal structure of PCBM, an organic semiconductor widely used in nanocrystalline films plastic solar cells, is reported and its relevance to structure–property relationships discussed. PCBM structure, obtained from o-dichlorobenzene solvates by solvent abstraction, was solved using powder diffraction, demonstrating this possibility for functionalized fullerenes.