title: Solvent-free phenyl-C61-butyric acid methyl ester (PCBM) from clathrates: insights for organic photovoltaics from crystal structures and molecular dynamics.
abstract: The first solvent-free crystal structure of PCBM, an organic semiconductor widely used in solvent-free nanocrystalline films in plastic solar cells, is reported and its relevance to structure-property relationships discussed. The PCBM structure, obtained from o-dichlorobenzene solvates by solvent abstraction, was solved using powder diffraction, demonstrating this possibility for functionalized fullerenes.
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica G. Natta, Politecnico di Milano, via Mancinelli 7, I-20131 Milano, MI, Italy.
authors.forename: Mosè
authors.initials: M
authors.lastname: Casalegno
authors.forename: Stefano
authors.initials: S
authors.lastname: Zanardi
authors.forename: Francesco
authors.initials: F
authors.lastname: Frigerio
authors.forename: Riccardo
authors.initials: R
authors.lastname: Po
authors.forename: Chiara
authors.initials: C
authors.lastname: Carbonera
authors.forename: Gianluigi
authors.initials: G
authors.lastname: Marra
authors.forename: Tommaso
authors.initials: T
authors.lastname: Nicolini
authors.forename: Guido
authors.initials: G
authors.lastname: Raos
authors.forename: Stefano Valdo
authors.initials: SV
authors.lastname: Meille
mesh_terms: D011211:Electric Power Supplies; D037741:Fullerenes / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D049329:Nanostructures / Q000737:chemistry*; D012993:Solar Energy
chemical_list: C539575:(6,6)-phenyl C61-butyric acid methyl ester; D037741:Fullerenes