Electronic structure of the complexes of fullerene C60 with polyaromatic molecules

Electronic structure of the complexes of fullerene C-60 with triphenylene (TP) and 9,10-diphenylantracene (DPA) has been studied by an X-ray fluorescent spectroscopy. The C Kalpha spectrum of a complex was shown to be almost an additive sum of the C Kalpha spectra measured for fullerene and organic ligand. The quantum-chemical calculation of a DPA(.)C(60) structural unit using density functional theory (DFT) revealed a slight charge transfer from DPA molecule to the C-60 cage. The intermolecular interaction in the complex was found to proceed through quit energy deep molecular orbitals. (C) 2003 Elsevier Science B.V. All rights reserved.