title: Structure of endohedral fullerene Eu@C74.
abstract: Structure determination of endohedral fullerenes in the absence of X-ray data is difficult and often controversial. Here we show that the structure of endohedral fullerene Eu@C(74) may be determined by density functional theory aided interpretation of its electronic, infrared and Raman spectra. The use of recently developed analytical polarizability gradient methods to simulate resonance-enhanced Raman spectra is crucial for this approach and allows for a nearly complete assignment of the experimental spectra. Eu@C(74) is assigned a pear-shaped C(2v) symmetric structure and shows strong ionic interaction between the encapsulated metal and the fullerene pi system.
authors.affiliation: Department of Chemistry, University of California, Irvine, CA 92697-2025, USA. d.rappoport@uci.edu
authors.forename: Dmitrij
authors.initials: D
authors.lastname: Rappoport
authors.forename: Filipp
authors.initials: F
authors.lastname: Furche
mesh_terms: D002627:Chemistry, Physical / Q000379:methods*; D018360:Crystallography, X-Ray / Q000379:methods; D004583:Electrons; D005063:Europium / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D007477:Ions; D009682:Magnetic Resonance Spectroscopy; D008670:Metals / Q000737:chemistry; D008962:Models, Theoretical; D008968:Molecular Conformation; D013059:Spectrum Analysis, Raman / Q000379:methods; D014965:X-Rays
chemical_list: D037741:Fullerenes; D007477:Ions; D008670:Metals; D005063:Europium